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CAS 120108-62-5 3-chloro- Phenylalanine, hydrochloride molecular structure lightbox
CAS RN: 120108-62-5

3-chloro- Phenylalanine, hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250410 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS120108-62-5
  • Purity/Analytical Methods: >99.0%
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120108-62-5 / 2-amino-3-(3-chlorophenyl)propanoic acid;hydrochloride

2-amino-3-(3-chlorophenyl)propanoic Acid Hydrochloride | DTXSID80462329 | RefChem:255328

Standard CAS: 120108-62-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120108-62-5
Multi CAS
Yes
Molecular Formula
C9H11Cl2NO2
Molecular Weight
236.090000
Exact Mass
235.016684
SMILES
C1=CC(=CC(=C1)Cl)CC(C(=O)O)N.Cl
InChI
InChI=1S/C9H10ClNO2.ClH/c10-7-3-1-2-6(4-7)5-8(11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H
InChIKey
MLKORXUFSMVSBB-UHFFFAOYSA-N
Synonyms
2-amino-3-(3-chlorophenyl)propanoic Acid Hydrochloride DTXSID80462329 RefChem:255328 DTXCID70413148 2-amino-3-(3-chlorophenyl)propanoic acid;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.02
TPSA
63.32

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.72
Consensus LogP
1.65
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.94

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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