[1-(4-aminobutyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 272890
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(C(CO)CCC1)CCCCN
• Canonical SMILES: NCCCCN1CCCC1CO
• InChI: InChI=1S/C9H20N2O/c10-5-1-2-6-11-7-3-4-9(11)8-12/h9,12H,1-8,10H2
• InChIKey: KVKGILOIRYSBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-aminobutyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [1-(4-aminobutyl)pyrrolidin-2-yl]methanol
• Synonyms: [1-(4-aminobutyl)pyrrolidin-2-yl]methanol

Database IDs

• MDL Number: MFCD14660596
• PubChem SID: 164328800
• PubChem CID: 18550857

CALCULATED PROPERTIES

• Acid pKa: 15.112771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.743158
• LogD (pH = 7.4): -5.46226
• Log P: -0.25402942
• Molar Refractivity: 50.9514 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.063

Product Information

• Purity: 95%