2-amino-2-(3-hydroxyphenyl)acetic acid hydrochloride

• ChemBase ID: 55690
• Molecular Formular: C8H10ClNO3
• Molecular Mass: 203.6229
• Monoisotopic Mass: 203.03492087
• SMILES: c1(cc(ccc1)C(C(=O)O)N)O.Cl
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N.Cl
• InChI: InChI=1S/C8H9NO3.ClH/c9-7(8(11)12)5-2-1-3-6(10)4-5;/h1-4,7,10H,9H2,(H,11,12);1H
• InChIKey: KHWQGSMWKXKSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-hydroxyphenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(3-hydroxyphenyl)acetic acid hydrochloride
• Synonyms: Amino(3-hydroxyphenyl)acetic acid hydrochloride; 2-amino-2-(3-hydroxyphenyl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD19103264
• PubChem SID: 162060453
• PubChem CID: 56773698

CALCULATED PROPERTIES

• Acid pKa: 1.7425681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7763532
• LogD (pH = 7.4): -1.8140603
• Log P: -1.7761469
• Molar Refractivity: 42.3422 cm^3
• Polarizability: 16.676865 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -2.362

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%