2-(dimethylamino)-1,3-benzoxazole-5-carbonitrile

• ChemBase ID: 238581
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(nc2c(o1)ccc(C#N)c2)N(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)nc(o2)N(C)C
• InChI: InChI=1S/C10H9N3O/c1-13(2)10-12-8-5-7(6-11)3-4-9(8)14-10/h3-5H,1-2H3
• InChIKey: VHWXSIMZUPEVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1,3-benzoxazole-5-carbonitrile
• IUPAC Traditional name: 2-(dimethylamino)-1,3-benzoxazole-5-carbonitrile
• Synonyms: 2-(dimethylamino)-1,3-benzoxazole-5-carbonitrile

Database IDs

• MDL Number: MFCD22375414
• PubChem SID: 164294491
• PubChem CID: 69218842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9682544
• LogD (pH = 7.4): 1.9682554
• Log P: 1.9682554
• Molar Refractivity: 52.3466 cm^3
• Polarizability: 20.47177 Å^3
• Polar Surface Area: 53.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%