3-amino-2-[(3-hydroxyphenyl)methyl]propanoic acid

• ChemBase ID: 809876
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C(Cc1cc(ccc1)O)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cccc(c1)O
• InChI: InChI=1S/C10H13NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-3,5,8,12H,4,6,11H2,(H,13,14)
• InChIKey: LKVSOMKAMASQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3-hydroxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(3-hydroxyphenyl)methyl]propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(3-HYDROXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 910443-89-9

CALCULATED PROPERTIES

• Acid pKa: 3.659519
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3604075
• LogD (pH = 7.4): -1.3596674
• Log P: -1.3571138
• Molar Refractivity: 51.9542 cm^3
• Polarizability: 20.347116 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%