1-(2-methoxyphenyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 282859
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(n(c2c(n1)cccc2)c1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1n1c(N)nc2c1cccc2
• InChI: InChI=1S/C14H13N3O/c1-18-13-9-5-4-8-12(13)17-11-7-3-2-6-10(11)16-14(17)15/h2-9H,1H3,(H2,15,16)
• InChIKey: MERCHBBBCBRXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-1,3-benzodiazol-2-amine
• Synonyms: 1-(2-methoxyphenyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11202298
• PubChem SID: 180668390
• PubChem CID: 43148827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1582212
• LogD (pH = 7.4): 2.2572308
• Log P: 2.6282
• Molar Refractivity: 80.599 cm^3
• Polarizability: 28.628075 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.367

Product Information

• Purity: 95%