3-methoxy-4-(piperidin-4-yloxy)benzonitrile

• ChemBase ID: 297701
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: COc1cc(ccc1OC1CCNCC1)C#N
• Canonical SMILES: COc1cc(C#N)ccc1OC1CCNCC1
• InChI: InChI=1S/C13H16N2O2/c1-16-13-8-10(9-14)2-3-12(13)17-11-4-6-15-7-5-11/h2-3,8,11,15H,4-7H2,1H3
• InChIKey: IYJWLXVYDNCWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(piperidin-4-yloxy)benzonitrile
• IUPAC Traditional name: 3-methoxy-4-(piperidin-4-yloxy)benzonitrile
• Synonyms: 3-Methoxy-4-(4-piperidinyloxy)benzonitrile; 3-甲氧基-4-(4-哌啶氧基)苯甲腈

Database IDs

• CAS Number: 902837-12-1
• MDL Number: MFCD08061089
• PubChem SID: 180683232
• PubChem CID: 24208869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.049641
• LogD (pH = 7.4): -1.2053212
• Log P: 1.1577576
• Molar Refractivity: 64.8624 cm^3
• Polarizability: 25.357435 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%