3,3,3-trifluoro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)propanoic acid

• ChemBase ID: 142236
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: c1ccc2c(c1)CCC(N2)CC(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)CC1CCc2c(N1)cccc2
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)10(12(18)19)7-9-6-5-8-3-1-2-4-11(8)17-9/h1-4,9-10,17H,5-7H2,(H,18,19)
• InChIKey: AXIQSYQEUQWCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)propanoic acid
• Synonyms: 3-(1,2,3,4-Tetrahydroquinolin-2-yl)-2-(trifluoromethyl) propionic acid; 3-(1,2,3,4-四氢喹啉-2-基)-2-(三氟甲基)丙酸

Database IDs

• CAS Number: 690632-20-3
• MDL Number: MFCD08705237
• PubChem SID: 162236466; 24883618
• PubChem CID: 16217861

CALCULATED PROPERTIES

• Acid pKa: 4.171775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7390614
• LogD (pH = 7.4): 0.037628885
• Log P: 2.0650609
• Molar Refractivity: 64.8786 cm^3
• Polarizability: 23.448908 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 132.8 °F; 56 °C
• Density: 1.2341 g/mL at 25 °C
• Refractive Index: n20/D 1.5093

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H400
• GHS Precautionary statements: P273-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C13H14F3NO2

DETAILS

Sigma Aldrich - 648914

Packaging
250 mg in glass bottle