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CAS 1391585-30-0 (R)-3-(1-AMinoethyl)aniline hydrochloride molecular structure lightbox
CAS RN: 1391585-30-0

(R)-3-(1-AMinoethyl)aniline hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391585-30-0
  • Purity/Analytical Methods: >99.0%
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1391585-30-0 / 3-[(1S)-1-aminoethyl]aniline;hydrochloride

Standard CAS: 1391585-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391585-30-0
Multi CAS
No
Molecular Formula
C8H13ClN2
Molecular Weight
172.650000
Exact Mass
172.076726
SMILES
C[C@@H](C1=CC(=CC=C1)N)N.Cl
InChI
InChI=1S/C8H12N2.ClH/c1-6(9)7-3-2-4-8(10)5-7;/h2-6H,9-10H2,1H3;1H/t6-;/m0./s1
InChIKey
GLWBUAHIPLTXIQ-RGMNGODLSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.7
TPSA
52.04

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.71
Consensus LogP
1.64
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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