3-N-[(3-bromophenyl)methyl]pyridine-2,3-diamine

• ChemBase ID: 287837
• Molecular Formular: C12H12BrN3
• Molecular Mass: 278.14778
• Monoisotopic Mass: 277.0214594
• SMILES: Nc1ncccc1NCc1cccc(Br)c1
• Canonical SMILES: Brc1cccc(c1)CNc1cccnc1N
• InChI: InChI=1S/C12H12BrN3/c13-10-4-1-3-9(7-10)8-16-11-5-2-6-15-12(11)14/h1-7,16H,8H2,(H2,14,15)
• InChIKey: LGGVQNRLJWKCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-[(3-bromophenyl)methyl]pyridine-2,3-diamine; N3-[(3-bromophenyl)methyl]pyridine-2,3-diamine
• IUPAC Traditional name: 3-N-[(3-bromophenyl)methyl]pyridine-2,3-diamine; N3-[(3-bromophenyl)methyl]pyridine-2,3-diamine
• Synonyms: N3-(3-Bromobenzyl)pyridine-2,3-diamine; 2-Amino-3-(3-bromobenzylamino)-pyridine

Database IDs

• CAS Number: 934537-52-7
• MDL Number: MFCD09701365
• PubChem SID: 180673368
• PubChem CID: 16114740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2278905
• LogD (pH = 7.4): 2.3115819
• Log P: 2.487109
• Molar Refractivity: 71.3442 cm^3
• Polarizability: 25.871904 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%