3-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 279482
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: N1Cc2c(CC1C)cccc2
• Canonical SMILES: CC1NCc2c(C1)cccc2
• InChI: InChI=1S/C10H13N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-5,8,11H,6-7H2,1H3
• InChIKey: UEKQPSAKUNXFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29726-60-1
• MDL Number: MFCD07187817
• PubChem SID: 164335392
• PubChem CID: 568974

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1750326
• LogD (pH = 7.4): -0.031480633
• Log P: 1.9880582
• Molar Refractivity: 47.0344 cm^3
• Polarizability: 18.460346 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%; 98%