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2998-57-4

Basic Information
CAS No.: 2998-57-4
Name: Estramustine
Molecular Structure:
Molecular Structure of 2998-57-4 (Estramustine)
Formula: C23H31Cl2NO3
Molecular Weight: 440.40
Synonyms: Estradiol,3-[bis(2-chloroethyl)carbamate] (7CI,8CI);Carbamic acid, bis(2-chloroethyl)-,17b-hydroxyestra-1,3,5(10)-trien-3-ylester (8CI);17b-Estradiol3-[bis(2-chloroethyl)carbamate];Estracty;Estradiol 3-[N,N-bis(2-chloroethyl)carbamate];Estra-1,3,5(10)-triene-3,17-diol(17b)-,3-[bis(2-chloroethyl)carbamate];Leo 275;NSC 89201;Ro22-2296/000;(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbamate;
EINECS: 221-076-3
Density: 1.253 g/cm3
Melting Point: 104.5 °C
Boiling Point: 565.751 °C at 760 mmHg
Flash Point: 295.956 °C
Solubility: 1mg/L(30 oC)
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 49.77000
LogP: 5.18200
Downstream Products
50-28-2
53-16-7
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    Product Description: product Name Estramustine Synonyms 2998-57-4; 17-hydroxyestra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbamate; (17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbam

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Specification

The Estramustine, with the CAS registry number 2998-57-4, is also known as Estra-1,3,5(10)-triene-3,17-diol(17b)-,3-[bis(2-chloroethyl)carbamate]. Its EINECS number is 221-076-3. This chemical's molecular formula is C23H31Cl2NO3 and molecular weight is 440.40. What's more, its systematic name is (17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbamate. Its classification codes are: (1)Alkylating Agents; (2)Antineoplastic; (3)Antineoplastic Agents; (4)Antineoplastic agents, alkylating; (5)Antineoplastic agents, hormonal; (6)Mutation data; (7)Noxae. It is a chemotherapy agent used to treat prostate cancer. It is indicated for the palliative treatment of metastatic and/or progressive carcinoma of the prostate.

Physical properties of Estramustine are: (1)ACD/LogP: 5.749; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.75; (4)ACD/LogD (pH 7.4): 5.75; (5)ACD/BCF (pH 5.5): 13782.64; (6)ACD/BCF (pH 7.4): 13782.64; (7)ACD/KOC (pH 5.5): 31953.75; (8)ACD/KOC (pH 7.4): 31953.75; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 49.77 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 116.285 cm3; (15)Molar Volume: 351.379 cm3; (16)Polarizability: 46.099×10-24cm3; (17)Surface Tension: 47.78 dyne/cm; (18)Density: 1.253 g/cm3; (19)Flash Point: 295.956 °C; (20)Enthalpy of Vaporization: 89.394 kJ/mol; (21)Boiling Point: 565.751 °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](O)CC[C@H]4[C@@H]2CC3)C)CCCl
(2)Std. InChI: InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1
(3)Std. InChIKey: FRPJXPJMRWBBIH-RBRWEJTLSA-N