-
Name
3,5-Dimethylpyrrole-2-carboxylic acid
- EINECS
- CAS No. 4513-93-3
- Article Data8
- CAS DataBase
- Density 1.233 g/cm3
- Solubility
- 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
- Appearance
- Safety 24/25
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 3,5-dimethyl-1H-pyrrole-2-carboxylic acid
- PSA 53.09000
- LogP 1.32970
3,5-Dimethylpyrrole-2-carboxylic acid Specification
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
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