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CAS 847728-91-0 (S)-4-(1-AMINO-ETHYL)-BENZOIC ACID METHYL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 847728-91-0

(S)-4-(1-AMINO-ETHYL)-BENZOIC ACID METHYL ESTER HYDROCHLORIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 250mg / 1g / 5g / 10g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-192359
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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: ＞97%
  • 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 847728-91-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

847728-91-0 / methyl 4-(1-aminoethyl)benzoate;hydrochloride

Standard CAS: 847728-91-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
847728-91-0
Multi CAS
Yes
Molecular Formula
C10H14CLNO2
Molecular Weight
215.670000
Exact Mass
215.071306
InChI
InChI=1S/C10H13NO2.ClH/c1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKey
XOTRLVYRAWIVLC-FJXQXJEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.63
TPSA
52.32

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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