2-(furan-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine

• ChemBase ID: 118418
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: N1(C(=O)c2occc2)Cc2c(CC1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)CN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C14H14N2O2/c15-12-4-3-10-5-6-16(9-11(10)8-12)14(17)13-2-1-7-18-13/h1-4,7-8H,5-6,9,15H2
• InChIKey: VXJXBJPYUWFWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-amine
• IUPAC Traditional name: 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-amine
• Synonyms: 2-(2-furoyl)-1,2,3,4-tetrahydroisoquinolin-7-amine

Database IDs

• MDL Number: MFCD10016678
• PubChem SID: 162090241
• PubChem CID: 28707217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2557136
• LogD (pH = 7.4): 1.2667776
• Log P: 1.2669206
• Molar Refractivity: 69.9433 cm^3
• Polarizability: 25.561985 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.826

Product Information

• Purity: 95+%