methyl 2-amino-3-(4-chlorophenyl)propanoate hydrochloride

• ChemBase ID: 102366
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: Cl.COC(=O)C(N)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H
• InChIKey: GCBCWTWQAFLKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(4-chlorophenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-(4-chlorophenyl)propanoate hydrochloride
• Synonyms: p-CHLORO-DL-PHENYLALANINE METHYL ESTER HYDROCHLORIDE; 4-Chloro-DL-phenylalanine methyl ester hydrochloride; 4-氯-DL-苯基丙氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 14173-40-1
• EC Number: 238-024-0
• MDL Number: MFCD00012530
• PubChem SID: 24278310; 162089572
• PubChem CID: 2733277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36641946
• LogD (pH = 7.4): 1.6938047
• Log P: 1.8275537
• Molar Refractivity: 54.6902 cm^3
• Polarizability: 21.861067 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-189 °C(lit.)

Safety Information

• Storage Condition: 0°C
• RTECS: AY4452100
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... TPH1(7166), TPH2(121278)

Product Information

• Purity: 99%
• Linear Formula: ClC6H4CH2CH(NH2)CO2CH3·HCl

DETAILS

MP Biomedicals - 02101366

Hydrochloride
Crystalline
A selective inhibitor of serotonin biosynthesis.

Sigma Aldrich - C3635

Biochem/physiol Actions
色氨酸羟化酶抑制剂。比对氯苯基丙氨酸更易穿越血脑屏障。

Sigma Aldrich - C9161

Biochem/physiol Actions
色氨酸羟化酶抑制剂。比对氯苯基丙氨酸更易穿越血脑屏障。

Sigma Aldrich - 271810

Packaging
5 g in glass bottle
Biochem/physiol Actions
Tryptophan hydroxylase inhibitor. Crosses blood brain barrier better than p-chlorophenylalanine.