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Name |
Carbamicacid, [2-amino-1-(1H-indol-3-ylmethyl)-2-oxoethyl]-, 1,1-dimethylethyl ester,(S)- (9CI) |
EINECS | N/A |
CAS No. | 62549-92-2 | Density | 1.226 g/cm3 |
PSA | 97.21000 | LogP | 3.18020 |
Solubility | N/A | Melting Point |
133-136 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3)) |
Formula | C16H21N3O3 | Boiling Point | 573.9 °C at 760 mmHg |
Molecular Weight | 303.361 | Flash Point | 300.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(S)-N-(1-(Carbamoyl)-2-(1H-indol-3-yl)ethyl)carbamicacid tert-butyl ester; |
Article Data | 7 |
The CAS register number of Carbamicacid, [2-amino-1-(1H-indol-3-ylmethyl)-2-oxoethyl]-, 1,1-dimethylethyl ester,(S)- (9CI) is62549-92-2. It also can be called as (S)-N-(1-(Carbamoyl)-2-(1H-indol-3-yl)ethyl)carbamicacid tert-butyl ester and the systematic name about this chemical is Nα-(tert-butoxycarbonyl)tryptophanamide. The molecular formula about this chemical is C16H21N3O3 and the molecular weight is 303.3562.
Physical properties about Carbamicacid, [2-amino-1-(1H-indol-3-ylmethyl)-2-oxoethyl]-, 1,1-dimethylethyl ester,(S)- (9CI) are: (1)ACD/LogP: 1.96; (2)ACD/LogD (pH 5.5): 1.96; (3)ACD/LogD (pH 7.4): 1.96; (4)ACD/BCF (pH 5.5): 18.1; (5)ACD/BCF (pH 7.4): 18.1; (6)ACD/KOC (pH 5.5): 276.6; (7)ACD/KOC (pH 7.4): 276.54; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 97.21Å2; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 84.73 cm3; (14)Molar Volume: 247.2 cm3; (15)Polarizability: 33.59x10-24cm3; (16)Surface Tension: 52.4 dyne/cm; (17)Enthalpy of Vaporization: 85.99 kJ/mol; (18)Boiling Point: 573.9 °C at 760 mmHg; (19)Vapour Pressure: 3.55E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cnc1ccccc12
(2)InChI: InChI=1/C16H21N3O3/c1-16(2,3)22-15(21)19-13(14(17)20)8-10-9-18-12-7-5-4-6-11(10)12/h4-7,9,13,18H,8H2,1-3H3,(H2,17,20)(H,19,21)/t13-/m0/s1
(3)InChIKey: DDMFCQAPZYKTON-ZDUSSCGKBX
(4)Std. InChI: InChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)19-13(14(17)20)8-10-9-18-12-7-5-4-6-11(10)12/h4-7,9,13,18H,8H2,1-3H3,(H2,17,20)(H,19,21)/t13-/m0/s1
(5)Std. InChIKey: DDMFCQAPZYKTON-ZDUSSCGKSA-N