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

• ChemBase ID: 282390
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N#C[C@H]1[C@H](O)CCCCC1
• Canonical SMILES: N#C[C@@H]1CCCCC[C@H]1O
• InChI: InChI=1S/C8H13NO/c9-6-7-4-2-1-3-5-8(7)10/h7-8,10H,1-5H2/t7-,8+/m0/s1
• InChIKey: UUKOIADLIKOKAF-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977244
• PubChem SID: 180667921
• PubChem CID: 50990001

CALCULATED PROPERTIES

• Acid pKa: 14.32164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.161863
• LogD (pH = 7.4): 1.161863
• Log P: 1.161863
• Molar Refractivity: 38.9417 cm^3
• Polarizability: 15.199791 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.866

Product Information

• Purity: 95%