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4891-15-0

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Basic Information
CAS No.: 4891-15-0
Name: estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
Molecular Structure:
Molecular Structure of 4891-15-0 (estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate))
Formula: C23H32Cl2NO6P
Molecular Weight: 520.39
Synonyms: Estra-1,3,5(10)-triene-3,17-diol(17b)-, 3-[bis(2-chloroethyl)carbamate]17-(dihydrogen phosphate) (9CI);Estradiol, 3-[bis(2-chloroethyl)carbamate]dihydrogen phosphate (8CI);Estradiol, 3-[bis(2-chloroethyl)carbamate],17-(dihydrogen phosphate) (7CI);Carbamic acid, bis(2-chloroethyl)-, 3-esterwith estradiol dihydrogen phosphate (ester) (8CI);Estradiol3-N-bis(2-chloroethyl)carbamate-17b-phosphate;
EINECS: 225-512-3
Density: 1.401 g/cm3
Boiling Point: 661.166 °C at 760 mmHg
Flash Point: 353.66 °C
PSA: 106.11000
LogP: 5.29900
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Specification

The Estramustine phosphate, with the CAS registry number 4891-15-0, is also known as Carbamic acid, N,N-bis(2-chloroethyl)-, (17β)-17-(phosphonooxy)estra-1,3,5(10)-trien-3-yl ester. Its EINECS registry number is 225-512-3. This chemical's molecular formula is C23H32Cl2NO6P and molecular weight is 520.38. What's more, its systematic name is called (17β)-17-(Phosphonooxy)estra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbamate.

Physical properties about Estramustine phosphate are: (1)ACD/LogP: 3.856; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.48; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 106.11 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 126.214 cm3; (15)Molar Volume: 371.485 cm3; (16)Polarizability: 50.035×10-24cm3; (17)Surface Tension: 60.564 dyne/cm; (18)Density: 1.401 g/cm3; (19)Flash Point: 353.66 °C; (20)Enthalpy of Vaporization: 102.211 kJ/mol; (21)Boiling Point: 661.166 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCCN(C(=O)Oc1cc3c(cc1)[C@H]2CC[C@@]4([C@@H](OP(=O)(O)O)CC[C@H]4[C@@H]2CC3)C)CCCl
(2) InChI: InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
(3) InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N