1-benzyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 16844
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: n1(cnc2c1ccc(c2)N)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)ncn2Cc1ccccc1
• InChI: InChI=1S/C14H13N3/c15-12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11/h1-8,10H,9,15H2
• InChIKey: FCQCJIKCEPOTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-benzyl-1,3-benzodiazol-5-amine
• Synonyms: 1-Benzyl-1H-benzimidazol-5-amine; 5-Amino-1-benzyl-1H-benzimidazole; 1-Benzyl-1H-1,3-benzimidazol-5-amine

Database IDs

• CAS Number: 26530-89-2
• MDL Number: MFCD04596880
• PubChem SID: 160980151
• PubChem CID: 1089058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5112219
• LogD (pH = 7.4): 2.2312164
• Log P: 2.3787272
• Molar Refractivity: 69.1782 cm^3
• Polarizability: 27.205345 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

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

Product Information

• Purity: >95%