1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 67730
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(CCCc2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)C1CCCc2c1cccc2
• InChI: InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,12,13)
• InChIKey: VDLWTJCSPSUGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• Synonyms: 1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid; 1,2,3,4-Tetrahydro-1-naphthoic acid; 1,2,3,4-Tetrahydro-1-naphthalenecarboxylic Acid; 1,2,3,4-Tetrahydronaphthalene-1-carboxylic Acid; 1-Tetralincarboxylic Acid; 1,2,3,4-Tetrahydro-1-naphthoic Acid; 1,2,3,4-四氢-1-萘酸

Database IDs

• CAS Number: 1914-65-4
• MDL Number: MFCD02179127
• PubChem SID: 162033465
• PubChem CID: 12598146

CALCULATED PROPERTIES

• Acid pKa: 4.5662656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6677581
• LogD (pH = 7.4): -0.106403716
• Log P: 2.6482446
• Molar Refractivity: 49.7801 cm^3
• Polarizability: 19.234285 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 75-77°C; 82-85°C; 84 - 86°C
• Hydrophobicity(logP): 2.387

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - T294105

Reagent used to produce protease inhibitors.

REFERENCES

• Zhu, Y., et al.: J. Med. Chem., 52, 4192 (2009)