1H-pyrrol-3-ylmethanamine

• ChemBase ID: 288504
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: NCc1c[nH]cc1
• Canonical SMILES: NCc1c[nH]cc1
• InChI: InChI=1S/C5H8N2/c6-3-5-1-2-7-4-5/h1-2,4,7H,3,6H2
• InChIKey: YECAHBRVIMAHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrol-3-ylmethanamine
• IUPAC Traditional name: 1H-pyrrol-3-ylmethanamine
• Synonyms: (1H-Pyrrol-3-yl)methanamine

Database IDs

• CAS Number: 888473-50-5
• PubChem SID: 180674035
• PubChem CID: 23295846

CALCULATED PROPERTIES

• Acid pKa: 17.52321
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.81513
• LogD (pH = 7.4): -1.9283857
• Log P: 0.17889836
• Molar Refractivity: 29.2902 cm^3
• Polarizability: 11.406958 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%