5-amino-2-methoxybenzonitrile

• ChemBase ID: 34013
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(C#N)c(ccc(c1)N)OC
• Canonical SMILES: N#Cc1cc(N)ccc1OC
• InChI: InChI=1S/C8H8N2O/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3
• InChIKey: BZNMIDYUSWEPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxybenzonitrile
• IUPAC Traditional name: 5-amino-2-methoxybenzonitrile
• Synonyms: 5-Amino-2-methoxybenzonitrile

Database IDs

• CAS Number: 214623-57-1
• MDL Number: MFCD00723841
• PubChem SID: 160997320
• PubChem CID: 4102671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8377915
• LogD (pH = 7.4): 0.84268206
• Log P: 0.84274477
• Molar Refractivity: 42.9432 cm^3
• Polarizability: 15.816616 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.885

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%