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CAS 21617-14-1 B-ALANINE, N-(3-CHLOROPHENYL)- molecular structure lightbox
CAS RN: 21617-14-1

B-ALANINE, N-(3-CHLOROPHENYL)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250222 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21617-14-1
  • Purity/Analytical Methods: >99.0%
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21617-14-1 / 3-(3-chloroanilino)propanoic acid

Standard CAS: 21617-14-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21617-14-1
Multi CAS
No
Molecular Formula
C9H10ClNO2
Molecular Weight
199.630000
Exact Mass
199.040006
SMILES
C1=CC(=CC(=C1)Cl)NCCC(=O)O
InChI
InChI=1S/C9H10ClNO2/c10-7-2-1-3-8(6-7)11-5-4-9(12)13/h1-3,6,11H,4-5H2,(H,12,13)
InChIKey
YHXKNYLHVMSFKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.19
TPSA
49.33

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2.6
Consensus LogP
2.26
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly 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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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