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Name |
3,5-Dimethylpyrrole-2-carboxylic acid |
EINECS | N/A |
CAS No. | 4513-93-3 | Density | 1.233 g/cm3 |
PSA | 53.09000 | LogP | 1.32970 |
Solubility | N/A | Melting Point |
124-126 °C |
Formula | C7H9NO2 | Boiling Point | 318.427 °C at 760 mmHg |
Molecular Weight | 139.154 | Flash Point | 146.38 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
3,5-dimethyl-1H-pyrrole-2-carboxylic acid |
Article Data | 8 |
The IUPAC name of 3,5-Dimethylpyrrole-2-carboxylic acid is 3,5-dimethyl-1H-pyrrole-2-carboxylic acid. With the CAS registry number 4513-93-3, it is also named as 1H-Pyrrole-2-carboxylicacid, 3,5-dimethyl-. The product's category is Pharmaceutial Intermediates. In addition, when you are using this chemical, please avoid contact with skin and eyes.
The other characteristics of 3,5-Dimethylpyrrole-2-carboxylic acid can be summarized as: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): -0.95; (5)ACD/BCF (pH 5.5): 1.16; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.57; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 37.26 cm3; (15)Molar Volume: 112.8 cm3; (16)Polarizability: 14.77×10-24cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.233 g/cm3; (19)Flash Point: 146.4 °C; (20)Melting Point: 124-126 °C; (21)Enthalpy of Vaporization: 59.11 kJ/mol; (22)Boiling Point: 318.4 °C at 760 mmHg; (23)Vapour Pressure: 0.000151 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)c1c(cc(n1)C)C
(2)InChI:InChI=1/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
(3)InChIKey:XQGVQRPSTODODM-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
(5)Std. InChIKey:XQGVQRPSTODODM-UHFFFAOYSA-N