(1-methyl-1H-pyrrol-2-yl)methanamine

• ChemBase ID: 80506
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1(c(ccc1)CN)C
• Canonical SMILES: NCc1cccn1C
• InChI: InChI=1S/C6H10N2/c1-8-4-2-3-6(8)5-7/h2-4H,5,7H2,1H3
• InChIKey: GGCBARJYVAPZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrrol-2-yl)methanamine
• IUPAC Traditional name: (1-methylpyrrol-2-yl)methanamine
• Synonyms: (1-methyl-1H-pyrrol-2-yl)methylamine; (1-Methyl-1H-pyrrol-2-yl)methylamine; 2-(Aminomethyl)-1-methyl-1H-pyrrole 97%; C-(1-Methyl-1H-pyrrol-2-yl)-methylamine; (1-methyl-1H-pyrrol-2-yl)methanamine

Database IDs

• CAS Number: 69807-81-4
• MDL Number: MFCD02677708
• PubChem SID: 162067626
• PubChem CID: 2776207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5908499
• LogD (pH = 7.4): -1.3016739
• Log P: 0.32257554
• Molar Refractivity: 34.0644 cm^3
• Polarizability: 13.169822 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-62°C/0.8mm
• Partition Coefficient: 0.448
• Hydrophobicity(logP): 0.166

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 95+%; 97%