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CAS 916211-64-8 (S)-4-(1-AMINO-ETHYL)-BENZOIC ACID HYDROCHLORIDE molecular structure lightbox
CAS RN: 916211-64-8

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260603 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS916211-64-8
  • Purity/Analytical Methods: >99.0%
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916211-64-8 / 4-(1-aminoethyl)benzoic acid;hydrochloride

Standard CAS: 916211-64-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
916211-64-8
Multi CAS
Yes
Molecular Formula
C9H12CLNO2
Molecular Weight
201.650000
Exact Mass
201.055656
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-;/m0./s1
InChIKey
GNWOFSYSPMCLJU-RGMNGODLSA-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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