[1-(cyclopropylmethyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 21851
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CC2CC2)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1CC1CC1
• InChI: InChI=1S/C9H17NO/c11-7-9-2-1-5-10(9)6-8-3-4-8/h8-9,11H,1-7H2
• InChIKey: VVPQQGSILHUAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(cyclopropylmethyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [1-(cyclopropylmethyl)pyrrolidin-2-yl]methanol
• Synonyms: [1-(Cyclopropylmethyl)-2-pyrrolidinyl]methanol

Database IDs

• MDL Number: MFCD08059971
• PubChem SID: 160985158
• PubChem CID: 4207620

CALCULATED PROPERTIES

• Acid pKa: 15.112817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7319288
• LogD (pH = 7.4): -2.0257425
• Log P: 0.74620926
• Molar Refractivity: 45.4336 cm^3
• Polarizability: 17.993933 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false