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| CAS No.: | 122665-73-0 |
|---|---|
| Name: | CMDA |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C17H23ClN2O8S |
| Molecular Weight: | 450.897 |
| Synonyms: | (2S)-2-({4-[(2-chloroethyl)[2-(methanesulfonyloxy)ethyl]amino]phenyl}formamido)pentanedioic acid;CMDA;N-4-[(2-Chloroethyl)(2-mesyloxyethyl)amino]benzoyl-L-glutamicacid;2-{4-[(2-Chloro-ethyl)-(2-methanesulfonyloxy-ethyl)-amino]-benzoylamino}-pentanedioic acid;2-{4-[(S)-(2-Chloro-ethyl)-(2-methanesulfonyloxy-ethyl)-amino]-benzoylamino}-pentanedioic acid;L-Glutamic acid, N-(4-((2-chloroethyl)(2-((methylsulfonyl)oxy)ethyl)amino)benzoyl)-;4-Cema-benzoyl-glutamic acid; |
| Density: | 1.446 g/cm3 |
| Boiling Point: | 761.3 °C at 760 mmHg |
| Flash Point: | 414.2 °C |
| PSA: | 158.69000 |
| LogP: | 2.22750 |
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- Total:13 Page 1 of 1 1
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Specification
The CMDA, with the CAS registry number 122665-73-0, has the systematic name of N-{4-[(2-chloroethyl){2-[(methylsulfonyl)oxy]ethyl}amino]benzoyl}-L-glutamic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C17H23ClN2O8S.
The characteristics of CMDA are as followings: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.11; (4)ACD/LogD (pH 7.4): -4.91; (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: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 127.9 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 104 cm3; (15)Molar Volume: 311.7 cm3; (16)Polarizability: 41.23×10-24cm3; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.446 g/cm3; (19)Flash Point: 414.2 °C; (20)Enthalpy of Vaporization: 116.34 kJ/mol; (21)Boiling Point: 761.3 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-24 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)c1ccc(N(CCCl)CCOS(=O)(=O)C)cc1)CCC(=O)O
(2)InChI: InChI=1/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14H,6-11H2,1H3,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
(3)InChIKey: QVWYCTGTGHDWFQ-AWEZNQCLBV