2-[(2-cyanoethyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 241476
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N#CCCNC(C(=O)O)Cc1ccccc1
• Canonical SMILES: N#CCCNC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C12H14N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)
• InChIKey: RDEPSYXOVXRWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-cyanoethyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(2-cyanoethyl)amino]-3-phenylpropanoic acid
• Synonyms: 2-[(2-cyanoethyl)amino]-3-phenylpropanoic acid

Database IDs

• CAS Number: 15095-74-6
• MDL Number: MFCD00662571
• PubChem SID: 164297386
• PubChem CID: 2741262

CALCULATED PROPERTIES

• Acid pKa: 0.4335069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.188601
• LogD (pH = 7.4): -1.2436043
• Log P: -1.1879616
• Molar Refractivity: 59.6542 cm^3
• Polarizability: 23.258959 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.036

Product Information

• Purity: 95%