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| CAS No.: | 14907-27-8 |
|---|---|
| Name: | D-Tryptophan methyl ester hydrochloride |
| Article Data: | 106 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C12H14N2O2.HCl |
| Molecular Weight: | 254.716 |
| Synonyms: | D-Tryptophan, methylester, hydrochloride (1:1);Tryptophan, methyl ester,monohydrochloride, D- (8CI);(R)-Tryptophan methyl ester monohydrochloride;(R)-Tryptophane methyl ester hydrochloride;Methyl D-tryptophanatehydrochloride;H-D-Trp-OMe.HCl;H-D-Trp-OMe·HCl; |
| EINECS: | 231-385-5 |
| Density: | 1.337g/cm3 at 20℃ |
| Melting Point: | 213-216 °C |
| Boiling Point: | 390.6 °C at 760 mmHg |
| Flash Point: | 190 °C |
| Solubility: | Soluble in water (150 mg/ml), dimethyl sulfoxide and methanol (50 mg/ml). |
| Appearance: | off-white crystalline solid |
| Safety: | 24/25 |
| PSA: | 68.11000 |
| LogP: | 2.71300 |
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Specification
The IUPAC name of D-Tryptophan, methylester, hydrochloride (1:1) is methyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride. With the CAS registry number 14907-27-8, it is also named as (S)-2-Amino-3-(1H-indol-3-yl)-propionic acid methyl ester hydrochloride. The product's categories are Amino Acids Derivatives; Amino Acids; Tryptophan [Trp, W]; Amino Acids and Derivatives; Amino Acids 13C, 2H, 15N; Amino Acid Methyl Esters; Amino Acids (C-Protected); Biochemistry; Amino Hydrochloride; Amino Acids & Derivatives; Peptide Synthesis; Tryptophan. It is off-white crystalline solid, which should be stored at 2-8 °C. In addition, its molecular formula is C12H14N2O2.HCl and its molecular weight is 254.71.
The other characteristics of D-Tryptophan, methylester, hydrochloride (1:1) can be summarized as: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.04; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.37; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 30.71; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 34.47 Å2; (13)Flash Point: 190 °C; (14)Melting Point: 213-216 °C; (15)Enthalpy of Vaporization: 64.01 kJ/mol; (16)Boiling Point: 390.6 °C at 760 mmHg; (17)Vapour Pressure: 2.62E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.O=C(OC)[C@@H](N)Cc2c1ccccc1nc2
(2)InChI: InChI=1/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1
(3)InChIKey: XNFNGGQRDXFYMM-PPHPATTJBP
(4)Std. InChI: InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1
(5)Std. InChIKey: XNFNGGQRDXFYMM-PPHPATTJSA-N