1-cyanocyclopentane-1-carboxylic acid

• ChemBase ID: 28641
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: C1CCC(C1)(C(=O)O)C#N
• Canonical SMILES: N#CC1(CCCC1)C(=O)O
• InChI: InChI=1S/C7H9NO2/c8-5-7(6(9)10)3-1-2-4-7/h1-4H2,(H,9,10)
• InChIKey: QNDGUJXCOJMPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanocyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-cyanocyclopentane-1-carboxylic acid
• Synonyms: 1-Cyanocyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD07345525
• PubChem SID: 160991948
• PubChem CID: 7131045

CALCULATED PROPERTIES

• Acid pKa: 2.773984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4121664
• LogD (pH = 7.4): -2.2447836
• Log P: 1.2512436
• Molar Refractivity: 34.4424 cm^3
• Polarizability: 13.3136015 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C; 45 - 46 °C
• Hydrophobicity(logP): 0.544

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%