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CAS 1391449-83-4 (2S)-2-AMINO-2-(2,6-DIMETHYLPHENYL)ETHAN-1-OL HYDROCHLORIDE molecular structure lightbox
CAS RN: 1391449-83-4

(2S)-2-AMINO-2-(2,6-DIMETHYLPHENYL)ETHAN-1-OL HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260113 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391449-83-4
  • Purity/Analytical Methods: >99.0%
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1391449-83-4 / (2S)-2-amino-2-(2,6-dimethylphenyl)ethanol;hydrochloride

Standard CAS: 1391449-83-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391449-83-4
Multi CAS
No
Molecular Formula
C10H16ClNO
Molecular Weight
201.690000
Exact Mass
201.092042
SMILES
CC1=C(C(=CC=C1)C)[C@@H](CO)N.Cl
InChI
InChI=1S/C10H15NO.ClH/c1-7-4-3-5-8(2)10(7)9(11)6-12;/h3-5,9,12H,6,11H2,1-2H3;1H/t9-;/m1./s1
InChIKey
DGSBFMBIJJGUPC-SBSPUUFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.18
TPSA
46.25

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.72
Consensus LogP
1.65
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.73

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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