2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetic acid

• ChemBase ID: 25042
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H15N5O2/c19-13(20)9-18-12(14-15-16-18)8-17-6-5-10-3-1-2-4-11(10)7-17/h1-4H,5-9H2,(H,19,20)
• InChIKey: MXRMNFVWNCPLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetic acid
• Synonyms: [5-(3,4-Dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD09028265
• PubChem SID: 160988349
• PubChem CID: 16765175

CALCULATED PROPERTIES

• Acid pKa: 3.2586565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0827248
• LogD (pH = 7.4): -2.5416222
• Log P: -2.0765462
• Molar Refractivity: 85.4111 cm^3
• Polarizability: 27.31119 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false