4-bromo-N-dodecyl-1-hydroxynaphthalene-2-carboxamide

• ChemBase ID: 147016
• Molecular Formular: C23H32BrNO2
• Molecular Mass: 434.40968
• Monoisotopic Mass: 433.16164127
• SMILES: CCCCCCCCCCCCNC(=O)c1cc(c2ccccc2c1O)Br
• Canonical SMILES: CCCCCCCCCCCCNC(=O)c1cc(Br)c2c(c1O)cccc2
• InChI: InChI=1S/C23H32BrNO2/c1-2-3-4-5-6-7-8-9-10-13-16-25-23(27)20-17-21(24)18-14-11-12-15-19(18)22(20)26/h11-12,14-15,17,26H,2-10,13,16H2,1H3,(H,25,27)
• InChIKey: CGGGGQNSARMICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
• IUPAC Traditional name: 4-bromo-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
• Synonyms: 4-Bromo-N-dodecyl-1-hydroxy-2-naphthalenecarboxamide; 4-溴-N-十二基-1-羟基-2-萘甲酰胺

Database IDs

• CAS Number: 29978-16-3
• MDL Number: MFCD00134357
• PubChem SID: 24863115; 162241208
• PubChem CID: 3867910

CALCULATED PROPERTIES

• Acid pKa: 7.383298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.027074
• LogD (pH = 7.4): 7.7267075
• Log P: 8.032675
• Molar Refractivity: 116.7686 cm^3
• Polarizability: 46.023876 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-97 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC10H5(OH)CONH(CH2)11CH3

DETAILS

Sigma Aldrich - 371572

Packaging
5, 25 g in glass bottle