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CAS 113479-65-5 7-AMINO-3-CHLOROMETHYL-3-CEPHEM-4-CARBOXYLIC ACID P-METHOXYBENZYL ESTER, HYDROCHLORIDE molecular structure lightbox
CAS RN: 113479-65-5

7-AMINO-3-CHLOROMETHYL-3-CEPHEM-4-CARBOXYLIC ACID P-METHOXYBENZYL ESTER, HYDROCHLORIDE

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14 package records10 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260401 100g Out of stock Inquiry
Batchno.20250507 1g Out of stock Inquiry
Batchno.20251029 250mg In stock Inquiry
Batchno.20250202 25g Out of stock Inquiry
Batchno.20260610 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 100g In stock Shanghai Inquiry
Batchno.20260120 10g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250625 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250217 250mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20251016 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
Batchno.20250404 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20250327 500g In stock Shanghai Inquiry
Batchno.20260511 5g In stock Shanghai, Shenzhen Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251007 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-013595
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113479-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

113479-65-5 / (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

EC 601-254-0 | 4-Methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate hydrochloride (1:1) | 4-methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride (1:1)

Standard CAS: 113479-65-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113479-65-5
Multi CAS
Yes
Molecular Formula
C16H18Cl2N2O4S
Molecular Weight
405.300000
Exact Mass
404.036434
SMILES
COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3N)CCl.Cl
InChI
InChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/t12-,15-;/m1./s1
InChIKey
LYIIGHOYDRRHAJ-XRZFDKQNSA-N
Synonyms
EC 601-254-0 4-Methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate hydrochloride (1:1) 4-methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride (1:1) 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, hydrochloride (1:1), (6R,7R)- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, hydrochloride (1:1), (6R,7R)-

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
98.85
TPSA
81.86

LogP / Solubility

WLOGP
1.9
MLOGP
1.69
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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