(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid hydrochloride

• ChemBase ID: 103112
• Molecular Formular: C9H11Cl2NO3
• Molecular Mass: 252.09454
• Monoisotopic Mass: 251.01159858
• SMILES: Cl.N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)Cl)O)N.Cl
• InChI: InChI=1S/C9H10ClNO3.ClH/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H/t7-;/m0./s1
• InChIKey: DDKBCJANROGKFJ-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-chlorotyrosine hydrochloride
• Synonyms: 3-CHLORO-L-TYROSINE HYDROCHLORIDE

Database IDs

• CAS Number: 35608-63-0
• PubChem SID: 162090619
• PubChem CID: 51064144

CALCULATED PROPERTIES

• Acid pKa: 1.5613557
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.88605565
• LogD (pH = 7.4): -0.99810785
• Log P: -0.8850358
• Molar Refractivity: 51.902 cm^3
• Polarizability: 20.454786 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~97-99%

DETAILS

MP Biomedicals - 02150661

Hydrochloride
Purity: ~97-99%
Metabolite of
p-chlorophenylalanine.