3-(hydroxymethyl)-4-[(1-imino-1λ5-chlorinan-3-yl)oxy]benzonitrile

• ChemBase ID: 297787
• Molecular Formular: C13H16ClN2O2
• Molecular Mass: 267.73134
• Monoisotopic Mass: 267.09003044
• SMILES: c1cc(c(cc1C#N)CO)OC1CCC[Cl](=N)C1
• Canonical SMILES: OCc1cc(C#N)ccc1OC1CCC[Cl](=N)C1
• InChI: InChI=1S/C13H16ClN2O2/c15-8-10-3-4-13(11(6-10)9-17)18-12-2-1-5-14(16)7-12/h3-4,6,12,16-17H,1-2,5,7,9H2
• InChIKey: BBQCANKQYZVTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-4-[(1-imino-1λ^5-chlorinan-3-yl)oxy]benzonitrile
• IUPAC Traditional name: 3-(hydroxymethyl)-4-[(1-imino-1λ^5-chlorinan-3-yl)oxy]benzonitrile
• Synonyms: 3-Methoxy-4-(3-piperidinyloxy)benzonitrile hydrochloride; 3-甲氧基-4-(3-哌啶氧代)苯腈盐酸盐

Database IDs

• MDL Number: MFCD12546204
• PubChem SID: 180683318
• PubChem CID: 0

CALCULATED PROPERTIES

• Acid pKa: -9.115666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3053557
• LogD (pH = 7.4): 0.16099943
• Log P: -1.5037017
• Molar Refractivity: 70.6745 cm^3
• Polarizability: 27.528217 Å^3
• Polar Surface Area: 77.1 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%