5-bromo-1-N-methylbenzene-1,2-diamine

• ChemBase ID: 244397
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: c1(cc(ccc1N)Br)NC
• Canonical SMILES: CNc1cc(Br)ccc1N
• InChI: InChI=1S/C7H9BrN2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,10H,9H2,1H3
• InChIKey: WQNHSCZQLLEPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-N-methylbenzene-1,2-diamine; 5-bromo-N1-methylbenzene-1,2-diamine
• IUPAC Traditional name: 5-bromo-1-N-methylbenzene-1,2-diamine; 5-bromo-N1-methylbenzene-1,2-diamine
• Synonyms: 5-Bromo-N1-methylbenzene-1,2-diamine; 5-bromo-1-N-methylbenzene-1,2-diamine

Database IDs

• CAS Number: 337915-79-4
• MDL Number: MFCD11977373
• PubChem SID: 164300307
• PubChem CID: 12198270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3491434
• LogD (pH = 7.4): 1.3853686
• Log P: 1.3858507
• Molar Refractivity: 48.575 cm^3
• Polarizability: 17.24822 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%; 95+%; 97%