2-amino-4H-chromene-3-carbonitrile

• ChemBase ID: 284111
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: C1(=C(Oc2c(C1)cccc2)N)C#N
• Canonical SMILES: N#CC1=C(N)Oc2c(C1)cccc2
• InChI: InChI=1S/C10H8N2O/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-4H,5,12H2
• InChIKey: HTDJFGBZDIJBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4H-chromene-3-carbonitrile
• Synonyms: 2-amino-4H-chromene-3-carbonitrile

Database IDs

• MDL Number: MFCD18915080
• PubChem SID: 180669642
• PubChem CID: 24807189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6124898
• LogD (pH = 7.4): 1.6125797
• Log P: 1.6125808
• Molar Refractivity: 58.4394 cm^3
• Polarizability: 18.370014 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.417

Product Information

• Purity: 95%