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CAS 1213919-26-6 (2R)-2-AMINO-2-(2-CHLORO-3-METHYLPHENYL)ETHAN-1-OL molecular structure lightbox
CAS RN: 1213919-26-6

(2R)-2-AMINO-2-(2-CHLORO-3-METHYLPHENYL)ETHAN-1-OL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250319 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1213919-26-6
  • Purity/Analytical Methods: >99.0%
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1213919-26-6 / (2R)-2-amino-2-(2-chloro-3-methylphenyl)ethanol

Standard CAS: 1213919-26-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213919-26-6
Multi CAS
No
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
CC1=C(C(=CC=C1)[C@H](CO)N)Cl
InChI
InChI=1S/C9H12ClNO/c1-6-3-2-4-7(9(6)10)8(11)5-12/h2-4,8,12H,5,11H2,1H3/t8-/m0/s1
InChIKey
PQVPTZRWMCKUQH-QMMMGPOBSA-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
50.2
TPSA
46.25

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.1
Consensus LogP
1.39
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.69

Drug-likeness / Medicinal Chemistry

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

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