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

• ChemBase ID: 55208
• Molecular Formular: C6H11ClN2
• Molecular Mass: 146.61794
• Monoisotopic Mass: 146.06107604
• SMILES: C(c1cccn1C)N.Cl
• Canonical SMILES: NCc1cccn1C.Cl
• InChI: InChI=1S/C6H10N2.ClH/c1-8-4-2-3-6(8)5-7;/h2-4H,5,7H2,1H3;1H
• InChIKey: SZVTZJZXIJXUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrrol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-methylpyrrol-2-yl)methanamine hydrochloride
• Synonyms: [(1-Methyl-1H-pyrrol-2-yl)methyl]amine hydrochloride

Database IDs

• CAS Number: 69807-81-4
• MDL Number: MFCD13857460
• PubChem SID: 162059971
• PubChem CID: 54758989

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false