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CAS 13412-64-1 Dicloxacillin sodium molecular structure lightbox
CAS RN: 13412-64-1

Dicloxacillin sodium

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 50mg / 250mg / 1g / 5g Confirm by inquiry Shandong, Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250220 10mg Out of stock Inquiry
Batchno.20250117 1mg In stock Shanghai Inquiry
Batchno.20250424 50mg Out of stock Inquiry
  • Product code: starshine_CAS13412-64-1
  • Purity/Analytical Methods: >99.0%
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13412-64-1 / sodium;(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate

Standard CAS: 13412-64-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13412-64-1
Multi CAS
No
Molecular Formula
C19H18Cl2N3NaO6S
Molecular Weight
510.300000
Exact Mass
509.019106
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]
InChI
InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/t13-,14+,17-;;/m1../s1
InChIKey
QBFCIKYALGTFHK-VICXVTCVSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
112.66
TPSA
147.07

LogP / Solubility

WLOGP
-1.95
MLOGP
-1.68
XLogP3
-1.95
Consensus LogP
-1.86
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (91.5%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (10.6%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (91.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (97.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (91.5%): 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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