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CAS 1097196-96-7 (R)-4-(1-Amino-ethyl)-benzoic acid methyl ester hydrochloride molecular structure lightbox
CAS RN: 1097196-96-7

(R)-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.20250805 100mg / 250mg / 1g / 5g Out of stock 15 business days Inquiry
  • Product code: SSC-011068
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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: 1g
  • 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 1097196-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1097196-96-7 / methyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride

4-(1-Amino-ethyl)-benzoic acid methyl ester hydrochloride | RefChem:510261 | 809-534-6

Standard CAS: 1097196-96-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1097196-96-7
Multi CAS
Yes
Molecular Formula
C10H14ClNO2
Molecular Weight
215.670000
Exact Mass
215.071306
SMILES
C[C@H](C1=CC=C(C=C1)C(=O)OC)N.Cl
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-;/m1./s1
InChIKey
XOTRLVYRAWIVLC-OGFXRTJISA-N
Synonyms
4-(1-Amino-ethyl)-benzoic acid methyl ester hydrochloride RefChem:510261 809-534-6 Methyl 4-(1-aminoethyl)benzoate hydrochloride MFCD11505985

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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