(4,5-dichloro-1-methyl-1H-pyrrol-2-yl)methanamine

• ChemBase ID: 237826
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: c1(n(c(cc1Cl)CN)C)Cl
• Canonical SMILES: NCc1cc(c(n1C)Cl)Cl
• InChI: InChI=1S/C6H8Cl2N2/c1-10-4(3-9)2-5(7)6(10)8/h2H,3,9H2,1H3
• InChIKey: IUPUOLMCPVTDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dichloro-1-methyl-1H-pyrrol-2-yl)methanamine
• IUPAC Traditional name: (4,5-dichloro-1-methylpyrrol-2-yl)methanamine
• Synonyms: (4,5-dichloro-1-methyl-1H-pyrrol-2-yl)methanamine

Database IDs

• MDL Number: MFCD22375274
• PubChem SID: 164293736
• PubChem CID: 71756017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6184745
• LogD (pH = 7.4): -0.21324128
• Log P: 1.2456756
• Molar Refractivity: 43.6751 cm^3
• Polarizability: 17.001316 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%