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CAS 157684-00-9 (R)-4-Chloro-hoMophenylalanine molecular structure lightbox
CAS RN: 157684-00-9

(R)-4-Chloro-hoMophenylalanine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250830 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS157684-00-9
  • Purity/Analytical Methods: >99.0%
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157684-00-9 / (2R)-2-amino-4-(4-chlorophenyl)butanoic acid

Standard CAS: 157684-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157684-00-9
Multi CAS
No
Molecular Formula
C10H12ClNO2
Molecular Weight
213.660000
Exact Mass
213.055656
SMILES
C1=CC(=CC=C1CC[C@H](C(=O)O)N)Cl
InChI
InChI=1S/C10H12ClNO2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9H,3,6,12H2,(H,13,14)/t9-/m1/s1
InChIKey
AQUBLNVPEAFNGD-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.38
TPSA
63.32

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
-0.6
Consensus LogP
0.85
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.83

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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