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CAS 1134776-39-8 (R)-4-(1-aMinoethyl)benzoic acid (Hydrochloride) molecular structure lightbox
CAS RN: 1134776-39-8

(R)-4-(1-aMinoethyl)benzoic acid (Hydrochloride)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251206 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-013592
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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: ＞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 1134776-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1134776-39-8 / 4-[(1R)-1-aminoethyl]benzoic acid;hydrochloride

4-(1-Aminoethyl)benzoic acid hydrochloride | 4-(1-AMINO-ETHYL)-BENZOIC ACID HYDROCHLORIDE | 4-(1-Aminoethyl)benzoic acid HCl

Standard CAS: 1134776-39-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1134776-39-8
Multi CAS
Yes
Molecular Formula
C9H12ClNO2
Molecular Weight
201.650000
Exact Mass
201.055656
SMILES
C[C@H](C1=CC=C(C=C1)C(=O)O)N.Cl
InChI
InChI=1S/C9H11NO2.ClH/c1-6(10)7-2-4-8(5-3-7)9(11)12;/h2-6H,10H2,1H3,(H,11,12);1H/t6-;/m1./s1
InChIKey
GNWOFSYSPMCLJU-FYZOBXCZSA-N
Synonyms
4-(1-Aminoethyl)benzoic acid hydrochloride 4-(1-AMINO-ETHYL)-BENZOIC ACID HYDROCHLORIDE 4-(1-Aminoethyl)benzoic acid HCl MFCD11505979 4-(1-aminoethyl)benzoic acid;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.25
TPSA
63.32

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.83
Consensus LogP
1.76
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.65

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 (100%): 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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