4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-4-yl)benzamide

• ChemBase ID: 139000
• Molecular Formular: C14H20ClN3O3
• Molecular Mass: 313.7799
• Monoisotopic Mass: 313.1193192
• SMILES: COc1cc(c(cc1C(=O)NC1CCNCC1OC)Cl)N
• Canonical SMILES: COC1CNCCC1NC(=O)c1cc(Cl)c(cc1OC)N
• InChI: InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)
• InChIKey: OMLDMGPCWMBPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-4-yl)benzamide
• IUPAC Traditional name: 4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-4-yl)benzamide
• Synonyms: (4-Amino-5-chloro-2-methoxy)-N-[3-methoxy(4-piperidyl)]benzamide; (4-氨基-5-氯-2-甲氧基)-N-[3-甲氧基(4-哌啶基)]苯甲酰胺

Database IDs

• CAS Number: 84946-16-7
• EC Number: 284-619-3
• MDL Number: MFCD03427126
• PubChem SID: 162233251
• PubChem CID: 3019427

CALCULATED PROPERTIES

• Acid pKa: 14.575685
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8786838
• LogD (pH = 7.4): -1.6432239
• Log P: 0.26159963
• Molar Refractivity: 82.0062 cm^3
• Polarizability: 31.289505 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H20ClN3O3