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

• ChemBase ID: 131503
• Molecular Formular: C9H11Cl2NO3
• Molecular Mass: 252.09454
• Monoisotopic Mass: 251.01159858
• SMILES: c1cc(c(cc1CC(C(=O)O)N)Cl)O.Cl
• Canonical SMILES: OC(=O)C(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
• InChIKey: DDKBCJANROGKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: monochlorotyrosine hydrochloride
• Synonyms: 3-Chloro-L-tyrosine hydrochloride; 3-氯-L-酪氨酸 盐酸盐

Database IDs

• CAS Number: 35608-63-0
• MDL Number: MFCD00038970
• PubChem SID: 162225781; 24892818
• PubChem CID: 16219143

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

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/38
• Safety Statements: 7-24-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%