1H-pyrrol-2-ylmethanamine

• ChemBase ID: 283890
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: [nH]1c(ccc1)CN
• Canonical SMILES: NCc1ccc[nH]1
• InChI: InChI=1S/C5H8N2/c6-4-5-2-1-3-7-5/h1-3,7H,4,6H2
• InChIKey: YXMWGHKZTMANIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrol-2-ylmethanamine; (1H-pyrrol-2-yl)methanamine
• IUPAC Traditional name: 1H-pyrrol-2-ylmethanamine
• Synonyms: 1H-pyrrol-2-ylmethanamine; (1H-Pyrrol-2-yl)MethanaMine

Database IDs

• CAS Number: 64608-72-6
• MDL Number: MFCD06213172
• PubChem SID: 180669421
• PubChem CID: 10996966

CALCULATED PROPERTIES

• Acid pKa: 17.227814
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.8194287
• LogD (pH = 7.4): -1.5448098
• Log P: 0.09889949
• Molar Refractivity: 29.1677 cm^3
• Polarizability: 11.407717 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.3

Product Information

• Purity: 95%; 97%