tert-butyl 5-amino-1H-1,3-benzodiazole-1-carboxylate

• ChemBase ID: 812946
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c12n(cnc1cc(cc2)N)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)ncn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-7-14-9-6-8(13)4-5-10(9)15/h4-7H,13H2,1-3H3
• InChIKey: XDHCBTYFHVDHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-1H-1,3-benzodiazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-amino-1,3-benzodiazole-1-carboxylate
• Synonyms: 5-AMINO-1-BOC-BENZIMIDAZOLE

Database IDs

• CAS Number: 297756-31-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3976268
• LogD (pH = 7.4): 1.4232981
• Log P: 1.423638
• Molar Refractivity: 64.3684 cm^3
• Polarizability: 25.731312 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%