2-(benzylamino)acetic acid

• ChemBase ID: 84982
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: N(Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CNCc1ccccc1
• InChI: InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
• InChIKey: KGSVNOLLROCJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)acetic acid
• IUPAC Traditional name: (benzylamino)acetic acid
• Synonyms: 2-(Benzylamino)acetic acid; N-Benzylglycine; (Benzylamino)acetic acid; N-Benzylglycine 98%; N-BENZ0YLGLYCINE; N-苄基甘氨酸

Database IDs

• CAS Number: 498-69-2; 17136-36-6
• EC Number: 241-194-9
• MDL Number: MFCD00190772
• Beilstein Number: 2209788
• PubChem SID: 162072098
• PubChem CID: 86965

CALCULATED PROPERTIES

• Acid pKa: 2.0534189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4613912
• LogD (pH = 7.4): -1.4630319
• Log P: -1.4613519
• Molar Refractivity: 45.3906 cm^3
• Polarizability: 17.88541 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 210°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%; 98+%

DETAILS

MP Biomedicals - 05205265

MP Biomedicals Rare Chemical collection