4-amino-5,6-dihydro-2H-pyran-3-carbonitrile

• ChemBase ID: 274489
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: C1(=C(N)CCOC1)C#N
• Canonical SMILES: N#CC1=C(N)CCOC1
• InChI: InChI=1S/C6H8N2O/c7-3-5-4-9-2-1-6(5)8/h1-2,4,8H2
• InChIKey: LPKBNQTWIASHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5,6-dihydro-2H-pyran-3-carbonitrile
• IUPAC Traditional name: 4-amino-5,6-dihydro-2H-pyran-3-carbonitrile
• Synonyms: 4-amino-5,6-dihydro-2H-pyran-3-carbonitrile

Database IDs

• MDL Number: MFCD18838835
• PubChem SID: 164330399
• PubChem CID: 54593192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1090057
• LogD (pH = 7.4): -1.1081692
• Log P: -1.1081585
• Molar Refractivity: 34.7558 cm^3
• Polarizability: 12.504515 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.206

Product Information

• Purity: 95%