6-methoxyquinolin-8-amine hydrobromide

• ChemBase ID: 148562
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: COc1cc2cccnc2c(c1)N.Br
• Canonical SMILES: COc1cc(N)c2c(c1)cccn2.Br
• InChI: InChI=1S/C10H10N2O.BrH/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8;/h2-6H,11H2,1H3;1H
• InChIKey: WGYQQCWLZRGIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyquinolin-8-amine hydrobromide
• IUPAC Traditional name: 6-methoxyquinolin-8-amine hydrobromide
• Synonyms: 8-Amino-6-methoxyquinoline hydrobromide; 8-氨基-6-甲氧基喹啉氢溴酸盐

Database IDs

• CAS Number: 312693-53-1
• MDL Number: MFCD02683506
• PubChem SID: 24874668; 162242737
• PubChem CID: 16213850

CALCULATED PROPERTIES

• Acid pKa: 18.75478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1222932
• LogD (pH = 7.4): 1.1440184
• Log P: 1.1443032
• Molar Refractivity: 51.1429 cm^3
• Polarizability: 20.627005 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C10H10N2O · HBr

DETAILS

Sigma Aldrich - 528099

Packaging
1 g in glass bottle