-
Name
(3S,4R)-4-(2,3-DIMETHOXYPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID
- EINECS
- CAS No. 1049980-06-4
- Density 1.201g/cm3
- Solubility
- Melting Point
- Formula C13H17NO4
- Boiling Point 411.9 °C at 760 mmHg
- Molecular Weight 251.28
- Flash Point 202.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (3S,4R)-4-(2,3-DIMETHOXYPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID;3-Pyrrolidinecarboxylic acid, 4-(2,3-dimethoxyphenyl)-, (3S,4R)-
- PSA 67.79000
- LogP 1.42020
(3S,4R)-4-(2,3-Dimethoxyphenyl)pyrrolidine-3-carboxylic acid Specification
The (3S,4R)-4-(2,3-Dimethoxyphenyl)pyrrolidine-3-carboxylic acid, with cas registry number 1049980-06-4, has the systematic name of (3S,4R)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid. Besides this, it is also called 3-pyrrolidinecarboxylic acid, 4-(2,3-dimethoxyphenyl)-, (3S,4R)-.
Physical properties about this chemical are: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.64; (4)ACD/LogD (pH 7.4): -1.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 65.7 cm3; (15)Molar Volume: 209.1 cm3; (16)Polarizability: 26.04×10-24cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Enthalpy of Vaporization: 70.06 kJ/mol; (19)Vapour Pressure: 1.59E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]2CNC[C@H]2c1c(OC)c(OC)ccc1
(2)InChI: InChI=1/C13H17NO4/c1-17-11-5-3-4-8(12(11)18-2)9-6-14-7-10(9)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)/t9-,10+/m0/s1
(3)InChIKey: HNZCOZZIPXDYED-VHSXEESVBH
(4)Std. InChI: InChI=1S/C13H17NO4/c1-17-11-5-3-4-8(12(11)18-2)9-6-14-7-10(9)13(15)16/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16)/t9-,10+/m0/s1
(5)Std. InChIKey: HNZCOZZIPXDYED-VHSXEESVSA-N
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