-
Name
(-)-Pterocarpin
- EINECS
- CAS No. 524-97-0
- Article Data4
- CAS DataBase
- Density 1.37 g/cm3
- Solubility
- Melting Point 164.5°
- Formula C17H14O5
- Boiling Point 409 °C at 760 mmHg
- Molecular Weight 298.29
- Flash Point 171.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]- benzopyran,6a,12a-dihydro-3-methoxy-,(6aR,12aR)-;
- PSA 46.15000
- LogP 3.03360
(-)-Pterocarpin Specification
The (-)-Pterocarpin, with the CAS registry number 524-97-0, is also known as 6H-[1, 3]Dioxolo[5, 6]benzofuro[3, 2-c][1]benzopyran, 6a, 12a-dihydro-3-methoxy-, (6aR-cis)-. It belongs to the product category of Miscellaneous Natural Products. This chemical's molecular formula is C17H14O5 and molecular weight is 298.29. What's more, its systematic name is (6aR, 12aR)-3-Methoxy-6a, 12a-dihydro-6H-[1, 3]dioxolo[5, 6][1]benzofuro[3, 2-c]chromene.
Physical properties about (-)-Pterocarpin are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 159.53; (6)ACD/BCF (pH 7.4): 159.53; (7)ACD/KOC (pH 5.5): 1313.4; (8)ACD/KOC (pH 7.4): 1313.4; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.15 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 77.12 cm3; (15)Molar Volume: 217.5 cm3; (16)Polarizability: 30.57×10-24 cm3; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 171.5 °C; (20)Enthalpy of Vaporization: 63.54 kJ/mol; (21)Boiling Point: 409 °C at 760 mmHg; (22)Vapour Pressure: 1.58E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O3c2cc1OCOc1cc2[C@H]4[C@@H]3c5ccc(OC)cc5OC4
(2) InChI: InChI=1/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1
(3) InChIKey: YLZYAUCOYZKLMA-SJCJKPOMBD
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