7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline hydrobromide

• ChemBase ID: 245579
• Molecular Formular: C10H13Br2N
• Molecular Mass: 307.02492
• Monoisotopic Mass: 304.94147342
• SMILES: N1Cc2c(CC1C)ccc(c2)Br.Br
• Canonical SMILES: CC1NCc2c(C1)ccc(c2)Br.Br
• InChI: InChI=1S/C10H12BrN.BrH/c1-7-4-8-2-3-10(11)5-9(8)6-12-7;/h2-3,5,7,12H,4,6H2,1H3;1H
• InChIKey: NCDNVPCBBKOBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline hydrobromide
• IUPAC Traditional name: 7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline hydrobromide
• Synonyms: 7-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline hydrobromide

Database IDs

• MDL Number: MFCD23144096
• PubChem SID: 164301489
• PubChem CID: 71757744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.37734368
• LogD (pH = 7.4): 0.8786807
• Log P: 2.756811
• Molar Refractivity: 54.6572 cm^3
• Polarizability: 21.119047 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%