3-amino-3-(4-cyanophenyl)propanoic acid

• ChemBase ID: 40564
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1c(ccc(c1)C(CC(=O)O)N)C#N
• Canonical SMILES: NC(c1ccc(cc1)C#N)CC(=O)O
• InChI: InChI=1S/C10H10N2O2/c11-6-7-1-3-8(4-2-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)
• InChIKey: JFPLLJRLBHIJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-cyanophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-cyanophenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-cyanophenyl)propanoic acid

Database IDs

• CAS Number: 80971-95-5
• MDL Number: MFCD01871335
• PubChem SID: 162045327
• PubChem CID: 3588752

CALCULATED PROPERTIES

• Acid pKa: 2.766532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5333827
• LogD (pH = 7.4): -1.534494
• Log P: -1.5329766
• Molar Refractivity: 50.7072 cm^3
• Polarizability: 19.724058 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 (dec) °C; 226-228°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%