1H-pyrrol-2-ylmethanamine hydrochloride

• ChemBase ID: 69240
• Molecular Formular: C5H9ClN2
• Molecular Mass: 132.59136
• Monoisotopic Mass: 132.04542598
• SMILES: C(N)c1[nH]ccc1.Cl
• Canonical SMILES: NCc1ccc[nH]1.Cl
• InChI: InChI=1S/C5H8N2.ClH/c6-4-5-2-1-3-7-5;/h1-3,7H,4,6H2;1H
• InChIKey: ZPPHSWKXEZBRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1351479-09-8
• MDL Number: MFCD20037390
• PubChem SID: 162034968
• PubChem CID: 56763810

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%