2-(phenylmethanimidamido)acetic acid

• ChemBase ID: 40044
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C(=N)(NCC(=O)O)c1ccccc1
• Canonical SMILES: N=C(c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C9H10N2O2/c10-9(11-6-8(12)13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)(H,12,13)
• InChIKey: ZDTNJTKQGYFSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylmethanimidamido)acetic acid
• IUPAC Traditional name: (phenylmethanimidamido)acetic acid
• Synonyms: 2-{[Imino(phenyl)methyl]amino}acetic acid

Database IDs

• CAS Number: 32683-07-1
• MDL Number: MFCD01935985
• PubChem SID: 162044807
• PubChem CID: 2763375

CALCULATED PROPERTIES

• Acid pKa: 2.8112407
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9963542
• LogD (pH = 7.4): -0.9959145
• Log P: -0.99575275
• Molar Refractivity: 58.5897 cm^3
• Polarizability: 18.230156 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C; 210°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%