methyl 1,2,3,4-tetrahydroquinoline-6-carboxylate

• ChemBase ID: 141670
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: COC(=O)c1ccc2c(c1)CCCN2
• Canonical SMILES: COC(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h4-5,7,12H,2-3,6H2,1H3
• InChIKey: PPSPOJUGGLXCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
• Synonyms: 1,2,3,4-Tetrahydroquinoline-6-carboxylic acid methyl ester; Methyl 1,2,3,4-tetrahydroquinoline-6-carboxylate; methyl 1,2,3,4-tetrahydroquinoline-6-carboxylate; 1,2,3,4-四氢喹啉-6-羧酸甲酯; 1,2,3,4-四氢喹啉-6-甲酸甲酯

Database IDs

• CAS Number: 177478-49-8
• MDL Number: MFCD08692534
• PubChem SID: 162235904
• PubChem CID: 16740570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9304527
• LogD (pH = 7.4): 1.9339138
• Log P: 1.933958
• Molar Refractivity: 56.1877 cm^3
• Polarizability: 20.604395 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C; 73-76 °C
• Hydrophobicity(logP): 2.705

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H13NO2

DETAILS

Sigma Aldrich - 702374

Packaging
1 g in glass bottle
250 mg in glass bottle