2-amino-1-ethyl-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 244965
• Molecular Formular: C10H10N4
• Molecular Mass: 186.2132
• Monoisotopic Mass: 186.09054634
• SMILES: c1(nc2c(n1CC)ccc(C#N)c2)N
• Canonical SMILES: N#Cc1ccc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C10H10N4/c1-2-14-9-4-3-7(6-11)5-8(9)13-10(14)12/h3-5H,2H2,1H3,(H2,12,13)
• InChIKey: AYDFJWBVRKLCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-ethyl-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-amino-1-ethyl-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-amino-1-ethyl-1H-1,3-benzodiazole-5-carbonitrile

Database IDs

• MDL Number: MFCD20039054
• PubChem SID: 164300875
• PubChem CID: 71757632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2445989
• LogD (pH = 7.4): 1.2706761
• Log P: 1.5514083
• Molar Refractivity: 54.5091 cm^3
• Polarizability: 21.21991 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%