-
Name
1,3-Benzodioxole-5-propanoicacid,b-hydroxy-a-[[(phenylmethoxy)carbonyl
- EINECS
- CAS No. 88282-10-4
- Article Data3
- CAS DataBase
- Density 1.441 g/cm3
- Solubility
- Melting Point
- Formula C18H17NO7
- Boiling Point 614.4 °C at 760 mmHg
- Molecular Weight 359.335
- Flash Point 325.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-Benzo[1,3]dioxol-5-yl-2-benzyloxycarbonylamino-3-hydroxy-propionic acid;
- PSA 114.32000
- LogP 2.21920
3-(Benzo[1,3]dioxol-5-yl)-2-benzyloxycarbonylamino-3-hydroxypropionic acid Specification
The 3-(1,3-Benzodioxol-5-yl)-N-[(benzyloxy)carbonyl]serine is an organic compound with the formula C18H17NO7. The systematic name of this chemical is 3-(1,3-benzodioxol-5-yl)-N-[(benzyloxy)carbonyl]serine. With the CAS registry number 88282-10-4, it is also named as 3-Benzo[1,3]dioxol-5-yl-2-benzyloxycarbonylamino-3-hydroxy-propionic acid.
Physical properties about 3-(1,3-Benzodioxol-5-yl)-N-[(benzyloxy)carbonyl]serine are: (1)ACD/LogP: 2.73; (2)ACD/LogD (pH 5.5): 0.17; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.99; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 8; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 114.32 Å2; (11)Index of Refraction: 1.631; (12)Molar Refractivity: 88.78 cm3; (13)Molar Volume: 249.2 cm3; (14)Polarizability: 35.19×10-24cm3; (15)Surface Tension: 68.9 dyne/cm; (16)Density: 1.441 g/cm3; (17)Flash Point: 325.4 °C; (18)Enthalpy of Vaporization: 95.85 kJ/mol; (19)Boiling Point: 614.4 °C at 760 mmHg; (20)Vapour Pressure: 5.96E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C(NC(=O)OCc1ccccc1)C(O)c2ccc3OCOc3c2
(2)InChI: InChI=1/C18H17NO7/c20-16(12-6-7-13-14(8-12)26-10-25-13)15(17(21)22)19-18(23)24-9-11-4-2-1-3-5-11/h1-8,15-16,20H,9-10H2,(H,19,23)(H,21,22)
(3)InChIKey: PHFXRWNRHDASFI-UHFFFAOYAX
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