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CAS 1213830-93-3 (R)-3-(2-CHLOROPHENYL)-BETA-ALANINOL molecular structure lightbox
CAS RN: 1213830-93-3

(R)-3-(2-CHLOROPHENYL)-BETA-ALANINOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250624 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1213830-93-3
  • Purity/Analytical Methods: >99.0%
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1213830-93-3 / (3R)-3-amino-3-(2-chlorophenyl)propan-1-ol

Standard CAS: 1213830-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213830-93-3
Multi CAS
No
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
C1=CC=C(C(=C1)[C@@H](CCO)N)Cl
InChI
InChI=1S/C9H12ClNO/c10-8-4-2-1-3-7(8)9(11)5-6-12/h1-4,9,12H,5-6,11H2/t9-/m1/s1
InChIKey
MJTCBVJNSSTRIS-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.08
TPSA
46.25

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.1
Consensus LogP
1.44
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.63

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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