(2S)-2-amino-3-phenylpropanimidic acid

• ChemBase ID: 287285
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1ccc(cc1)C[C@@H](C(=N)O)N
• Canonical SMILES: N[C@H](C(=N)O)Cc1ccccc1
• InChI: InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1
• InChIKey: OBSIQMZKFXFYLV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-phenylpropanimidic acid
• IUPAC Traditional name: (2S)-2-amino-3-phenylpropanimidic acid
• Synonyms: (S)-2-Amino-3-phenylpropanamide

Database IDs

• CAS Number: 5241-58-7
• MDL Number: MFCD00038146
• PubChem SID: 180672816
• PubChem CID: 445694

CALCULATED PROPERTIES

• Acid pKa: -2.700612
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.326813
• LogD (pH = 7.4): -2.7902849
• Log P: -1.5583062
• Molar Refractivity: 57.8751 cm^3
• Polarizability: 18.542374 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%