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CAS 123982-76-3 2-((1S)-1-AMINOPROPYL)PHENOL HYDROCHLORIDE molecular structure lightbox
CAS RN: 123982-76-3

2-((1S)-1-AMINOPROPYL)PHENOL HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260318 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS123982-76-3
  • Purity/Analytical Methods: >99.0%
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123982-76-3 / 2-[(1S)-1-aminopropyl]phenol;hydrochloride

Standard CAS: 123982-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123982-76-3
Multi CAS
No
Molecular Formula
C9H14ClNO
Molecular Weight
187.660000
Exact Mass
187.076392
SMILES
CC[C@@H](C1=CC=CC=C1O)N.Cl
InChI
InChI=1S/C9H13NO.ClH/c1-2-8(10)7-5-3-4-6-9(7)11;/h3-6,8,11H,2,10H2,1H3;1H/t8-;/m0./s1
InChIKey
VHVGYSJIMHAWAD-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.57
TPSA
46.25

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
2.22
Consensus LogP
2.13
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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