1,2,3,4-tetrahydroacridine-9-carboxylic acid dihydrate

• ChemBase ID: 148652
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c1ccc2c(c1)c(c1c(n2)CCCC1)C(=O)O.O.O
• Canonical SMILES: OC(=O)c1c2CCCCc2nc2c1cccc2.O.O
• InChI: InChI=1S/C14H13NO2.2H2O/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;/h1,3,5,7H,2,4,6,8H2,(H,16,17);2*1H2
• InChIKey: GGRKIMLQOSYIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroacridine-9-carboxylic acid dihydrate
• IUPAC Traditional name: 1,2,3,4-tetrahydroacridine-9-carboxylic acid dihydrate
• Synonyms: 1,2,3,4-Tetrahydro-9-acridinecarboxylic acid dihydrate; 1,2,3,4-四氢吖啶-9-羧酸 二水合物

Database IDs

• CAS Number: 207738-04-3
• MDL Number: MFCD00167258
• PubChem SID: 162242827; 24863494
• PubChem CID: 16212405

CALCULATED PROPERTIES

• Acid pKa: 3.7879217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.196955
• LogD (pH = 7.4): -0.2352662
• Log P: 2.7426767
• Molar Refractivity: 64.2939 cm^3
• Polarizability: 25.759182 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-288 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H13NO2 · 2H2O

DETAILS

Sigma Aldrich - 377139

包装
1 g in glass bottle
250 mg in glass bottle