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| CAS No.: | 153-97-9 |
|---|---|
| Name: | 7-chlorotryptophan |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C11H11ClN2O2 |
| Molecular Weight: | 238.674 |
| Synonyms: | DL-Tryptophan,7-chloro-;Tryptophan, 7-chloro-, DL- (8CI);7-Chloro-DL-tryptophan; |
| Density: | 1.474 g/cm3 |
| Boiling Point: | 476.9 °C at 760mmHg |
| Flash Point: | 242.2 °C |
| PSA: | 79.11000 |
| LogP: | 2.47600 |
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Specification
The IUPAC name of 7-Chlorotryptophan is (2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid. With the CAS registry number 153-97-9, it is also named as DL-Tryptophan, 7-chloro-. The product's molecular formula is C11H11ClN2O2 and its molecular weight is 238.67.
The other characteristics of 7-Chlorotryptophan can be summarized as: (1)ACD/LogP: 2.14 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.36 ; (4)ACD/LogD (pH 7.4): -0.36 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 1.1 ; (8)ACD/KOC (pH 7.4): 1.1 ; (9)H bond acceptors: 4 ; (10)H bond donors: 4 ; (11)Freely Rotating Bonds: 4 ; (12)Index of Refraction: 1.701 ; (13)Molar Refractivity: 62.66 cm3 ; (14)Molar Volume: 161.8 cm3 ; (15)Surface Tension: 71.8 dyne/cm ; (16)Density: 1.474 g/cm3 ; (17)Flash Point: 242.2 °C ; (18)Enthalpy of Vaporization: 78.03 kJ/mol ; (19)Boiling Point: 476.9 °C at 760 mmHg ; (20)Vapour Pressure: 6.66E-10 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)C(N)Cc2c1cccc(Cl)c1nc2;
(2)InChI:InChI=1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16);
(3)InChIKey:DMQFGLHRDFQKNR-UHFFFAOYAW;
(4)Std. InChI:InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16);
(5)Std. InChIKey:DMQFGLHRDFQKNR-UHFFFAOYSA-N.