2-benzylguanidine; acetic acid

• ChemBase ID: 53849
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: N(=C(N)N)Cc1ccccc1.CC(=O)O
• Canonical SMILES: NC(=NCc1ccccc1)N.CC(=O)O
• InChI: InChI=1S/C8H11N3.C2H4O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6H2,(H4,9,10,11);1H3,(H,3,4)
• InChIKey: VRRLMHJRNFXPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylguanidine; acetic acid
• IUPAC Traditional name: acetic acid; guanidine, benzyl-
• Synonyms: N-Benzylguanidinium acetate; 2-Benzylguanidine acetate

Database IDs

• CAS Number: 2211-57-6
• MDL Number: MFCD09864972
• PubChem SID: 162058612
• PubChem CID: 12336492

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7041048
• LogD (pH = 7.4): -1.7006779
• Log P: 0.71131015
• Molar Refractivity: 44.9532 cm^3
• Polarizability: 17.006617 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%