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

• ChemBase ID: 131695
• Molecular Formular: C9H13ClN2O3
• Molecular Mass: 232.66412
• Monoisotopic Mass: 232.06146997
• SMILES: c1cc(c(cc1CC(C(=O)O)N)N)O.Cl
• Canonical SMILES: OC(=O)C(Cc1ccc(c(c1)N)O)N.Cl
• InChI: InChI=1S/C9H12N2O3.ClH/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;/h1-3,7,12H,4,10-11H2,(H,13,14);1H
• InChIKey: LCUTUZRATMOQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid hydrochloride
• Synonyms: 3-Amino-L-tyrosine dihydrochloride

Database IDs

• CAS Number: 23279-22-3
• EC Number: 245-552-5
• MDL Number: MFCD00012964
• PubChem SID: 162225972
• PubChem CID: 20064278

CALCULATED PROPERTIES

• Acid pKa: 1.2402794
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.466823
• LogD (pH = 7.4): -2.3239548
• Log P: -2.324949
• Molar Refractivity: 51.7976 cm^3
• Polarizability: 19.671633 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3