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CAS 1391437-37-8 (R)-3-(1-aminoethyl)benzoic acid hydrochloride molecular structure lightbox
CAS RN: 1391437-37-8

(R)-3-(1-aminoethyl)benzoic acid hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251102 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391437-37-8
  • Purity/Analytical Methods: >99.0%
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1391437-37-8 / 3-[(1R)-1-aminoethyl]benzoic acid;hydrochloride

Standard CAS: 1391437-37-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391437-37-8
Multi CAS
No
Molecular Formula
C9H12ClNO2
Molecular Weight
201.650000
Exact Mass
201.055656
SMILES
C[C@H](C1=CC(=CC=C1)C(=O)O)N.Cl
InChI
InChI=1S/C9H11NO2.ClH/c1-6(10)7-3-2-4-8(5-7)9(11)12;/h2-6H,10H2,1H3,(H,11,12);1H/t6-;/m1./s1
InChIKey
JNHHIGNEAULTBO-FYZOBXCZSA-N

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

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