methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate hydrochloride

• ChemBase ID: 69776
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C1NCCc2ccc(cc12)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-14-11(13)9-3-2-8-4-5-12-7-10(8)6-9;/h2-3,6,12H,4-5,7H2,1H3;1H
• InChIKey: PUEZJQKDZBXXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate hydrochloride
• Synonyms: Methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate hydrochloride

Database IDs

• CAS Number: 220247-69-8
• MDL Number: MFCD03094735
• PubChem SID: 162035501
• PubChem CID: 44607839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4879807
• LogD (pH = 7.4): -0.058212016
• Log P: 1.5749601
• Molar Refractivity: 54.6409 cm^3
• Polarizability: 20.984241 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.564

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%