(2R,4S)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-ol

• ChemBase ID: 182087
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: c12c(N[C@@H](C[C@@H]1O)C)ccc(c2)Br
• Canonical SMILES: C[C@@H]1C[C@H](O)c2c(N1)ccc(c2)Br
• InChI: InChI=1S/C10H12BrNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-3,5-6,10,12-13H,4H2,1H3/t6-,10+/m1/s1
• InChIKey: USYQORVUJKRYHT-LDWIPMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-ol
• IUPAC Traditional name: (2R,4S)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-ol

Database IDs

• PubChem SID: 164237997
• PubChem CID: 7069105

CALCULATED PROPERTIES

• Acid pKa: 14.326888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8048539
• LogD (pH = 7.4): 1.8121103
• Log P: 1.8122036
• Molar Refractivity: 57.6759 cm^3
• Polarizability: 21.508852 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds