3-(1-methyl-1H-1,3-benzodiazol-2-yl)aniline hydrochloride

• ChemBase ID: 285274
• Molecular Formular: C14H14ClN3
• Molecular Mass: 259.73406
• Monoisotopic Mass: 259.08762514
• SMILES: c1(nc2c(n1C)cccc2)c1cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)c1nc2c(n1C)cccc2.Cl
• InChI: InChI=1S/C14H13N3.ClH/c1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10;/h2-9H,15H2,1H3;1H
• InChIKey: HFERXAFXEGBZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-1,3-benzodiazol-2-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(1-methyl-1,3-benzodiazol-2-yl)aniline hydrochloride
• Synonyms: 3-(1-methyl-1H-1,3-benzodiazol-2-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD20731226
• PubChem SID: 180670805
• PubChem CID: 56828124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.555519
• LogD (pH = 7.4): 2.6772327
• Log P: 2.6790245
• Molar Refractivity: 79.6672 cm^3
• Polarizability: 27.924572 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%