3-(2,5-dimethyl-1H-pyrrol-1-yl)propan-1-ol

• ChemBase ID: 268132
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: n1(c(ccc1C)C)CCCO
• Canonical SMILES: OCCCn1c(C)ccc1C
• InChI: InChI=1S/C9H15NO/c1-8-4-5-9(2)10(8)6-3-7-11/h4-5,11H,3,6-7H2,1-2H3
• InChIKey: GOUOXVSGSPMQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)propan-1-ol
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)propan-1-ol

Database IDs

• MDL Number: MFCD16547727
• PubChem SID: 164324042
• PubChem CID: 12894118

CALCULATED PROPERTIES

• Acid pKa: 15.923155
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0457864
• LogD (pH = 7.4): 1.0457864
• Log P: 1.0457864
• Molar Refractivity: 47.1706 cm^3
• Polarizability: 17.623741 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%