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205813-00-9

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Basic Information
CAS No.: 205813-00-9
Name: N-Acetyl-D,L-homotryptophan
Article Data: 2
Molecular Structure:
Molecular Structure of 205813-00-9 (N-Acetyl-D,L-homotryptophan)
Formula: C14H16N2O3
Molecular Weight: 260.293
Synonyms: 2-(Acetylamino)-4-(1H-indol-3-yl)butanoic acid;a-Acetamido-g-(3-indole)butanoic acid;
Density: 1.29 g/cm3
Melting Point: 112-113 °C
Boiling Point: 586.9 °C at 760 mmHg
Flash Point: 308.7 °C
Appearance: Off-white solid
PSA: 82.19000
LogP: 2.08070
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Specification

The 1H-Indole-3-butanoicacid, a-(acetylamino)- with CAS registry number of 205813-00-9 is also known as N-Acetyl-D,L-homotryptophan. The systematic name is 2-(Acetylamino)-4-(1H-indol-3-yl)butanoic acid. It belongs to product categories of Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Indole Derivatives. In addition, the formula is C14H16N2O3 and the molecular weight is 260.29. Besides, this chemical is a off-white solid.

Physical properties about 1H-Indole-3-butanoicacid, a-(acetylamino)- are: (1)ACD/LogP: 1.20; (2)ACD/LogD (pH 5.5): -0.88; (3)ACD/LogD (pH 7.4): -2.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.63; (12)Molar Refractivity: 71.75 cm3; (13)Molar Volume: 201.6 cm3; (14)Surface Tension: 58.9 dyne/cm; (15)Density: 1.29 g/cm3; (16)Flash Point: 308.7 °C; (17)Enthalpy of Vaporization: 92.18 kJ/mol; (18)Boiling Point: 586.9 °C at 760 mmHg; (19)Vapour Pressure: 1.28E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)C(NC(=O)C)CCc2c1ccccc1nc2
2. InChI: InChI=1/C14H16N2O3/c1-9(17)16-13(14(18)19)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)
3. InChIKey: TZVGIHUGMJIKMD-UHFFFAOYAP
4. Std. InChI: InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)
5. Std. InChIKey: TZVGIHUGMJIKMD-UHFFFAOYSA-N