(1S,2R)-2-hydroxycyclopentane-1-carbonitrile

• ChemBase ID: 282388
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#C[C@H]1[C@H](O)CCC1
• Canonical SMILES: N#C[C@@H]1CCC[C@H]1O
• InChI: InChI=1S/C6H9NO/c7-4-5-2-1-3-6(5)8/h5-6,8H,1-3H2/t5-,6+/m0/s1
• InChIKey: LXEPXMXJJFJNOU-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-hydroxycyclopentane-1-carbonitrile
• IUPAC Traditional name: (1S,2R)-2-hydroxycyclopentane-1-carbonitrile
• Synonyms: trans-2-hydroxycyclopentane-1-carbonitrile

Database IDs

• MDL Number: MFCD17977243
• PubChem SID: 180667919
• PubChem CID: 12478722

CALCULATED PROPERTIES

• Acid pKa: 14.321575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27272564
• LogD (pH = 7.4): 0.27272558
• Log P: 0.27272564
• Molar Refractivity: 29.7397 cm^3
• Polarizability: 11.528167 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.252

Product Information

• Purity: 95%