3-[1-(1,3-benzoxazol-2-yl)hydrazin-1-yl]propanenitrile

• ChemBase ID: 43120
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c1cccc2c1nc(o2)N(CCC#N)N
• Canonical SMILES: N#CCCN(c1nc2c(o1)cccc2)N
• InChI: InChI=1S/C10H10N4O/c11-6-3-7-14(12)10-13-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,7,12H2
• InChIKey: BTWPJQHMHFDOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-benzoxazol-2-yl)hydrazin-1-yl]propanenitrile
• IUPAC Traditional name: 3-[1-(1,3-benzoxazol-2-yl)hydrazin-1-yl]propanenitrile
• Synonyms: 3-[1-(1,3-Benzoxazol-2-yl)hydrazino]propanenitrile

Database IDs

• CAS Number: 93794-06-0
• MDL Number: MFCD10758061
• PubChem SID: 162047883
• PubChem CID: 125083

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.215483
• LogD (pH = 7.4): 1.2156174
• Log P: 1.2156191
• Molar Refractivity: 65.4717 cm^3
• Polarizability: 21.746225 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 170 °C; 167-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%