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| CAS No.: | 17896-84-3 |
|---|---|
| Name: | PHT-GLY-BETA-ALA-OH |
| Molecular Structure: | |
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| Formula: | C13H12N2O5 |
| Molecular Weight: | 276.249 |
| Synonyms: | β-Alanine, N-(phthalimidoacetyl)-(8CI);N-Phthalylglycyl-b-alanine;NSC 514501;Pht-Gly-β-Ala-OH;N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-β-alanine;β-alanine, N-[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]-; |
| EINECS: | 1533716-785-6 |
| Density: | 1.452 g/cm3 |
| Boiling Point: | 587.2 °C at 760 mmHg |
| Flash Point: | 308.9 °C |
| PSA: | 103.78000 |
| LogP: | 0.20230 |
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Specification
The β-Alanine,N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]- (9CI), with the CAS registry number 17896-84-3, has the systematic name N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-beta-alanine. And the molecular formula of the chemical is C13H12N2O5.
The characteristics of β-Alanine,N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]- (9CI) are as followings: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 83.99 Å2; (7)Index of Refraction: 1.611; (8)Molar Refractivity: 66.05 cm3; (9)Molar Volume: 190.2 cm3; (10)Polarizability: 26.18×10-24cm3; (11)Surface Tension: 67.4 dyne/cm; (12)Density: 1.452 g/cm3; (13)Flash Point: 308.9 °C; (14)Enthalpy of Vaporization: 92.22 kJ/mol; (15)Boiling Point: 587.2 °C at 760 mmHg; (16)Vapour Pressure: 1.24E-14 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCNC(=O)CN2C(=O)c1ccccc1C2=O
(2)InChI: InChI=1/C13H12N2O5/c16-10(14-6-5-11(17)18)7-15-12(19)8-3-1-2-4-9(8)13(15)20/h1-4H,5-7H2,(H,14,16)(H,17,18)
(3)InChIKey: QEFDVIRGCVDRLF-UHFFFAOYAG