2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-amine

• ChemBase ID: 267867
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(N1Cc2c(CC1)c(N)ccc2)C
• Canonical SMILES: Nc1cccc2c1CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C10H14N2O2S/c1-15(13,14)12-6-5-9-8(7-12)3-2-4-10(9)11/h2-4H,5-7,11H2,1H3
• InChIKey: VBCCURKVUWPQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-amine
• IUPAC Traditional name: 2-methanesulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
• Synonyms: 2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-amine

Database IDs

• MDL Number: MFCD12821604
• PubChem SID: 164323777
• PubChem CID: 47003141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1556582
• LogD (pH = 7.4): -0.1525021
• Log P: -0.15246171
• Molar Refractivity: 60.4829 cm^3
• Polarizability: 23.42618 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%