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12246-80-9

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Basic Information
CAS No.: 12246-80-9
Name: ethylnarceine hydrochloride
Molecular Structure:
Molecular Structure of 12246-80-9 (ethylnarceine hydrochloride)
Formula: C25H31NO8.ClH
Molecular Weight: 509.984
Synonyms: Benzoicacid, 6-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-,ethyl ester, hydrochloride (9CI);Narceine, ethyl-, hydrochloride (8CI);Ethylnarceinate hydrochloride;Ethylnarceine hydrochloride;Narcyl;
EINECS: 235-480-2
Density: 1.271 g/cm3
Boiling Point: 599.3 °C at 760 mmHg
Flash Point: 316.3 °C
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Specification

The Benzoic acid,6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-,ethyl ester, hydrochloride (1:1), with the CAS registry number 12246-80-9, is also known as Tyrphostin Narceine, ethyl-, hydrochloride (8CI). Its EINECS number is 235-480-2. This chemical's molecular formula is C25H31NO8.ClH and molecular weight is 445.46. What's more, its systematic name is 6-({6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl}acetyl)-2,3-dimethoxybenzoic acid.

Physical properties of Benzoic acid,6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-,ethyl ester, hydrochloride (1:1) are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.38; (8)ACD/KOC (pH 7.4): 1.36; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 92.76 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 116.43 cm3; (15)Molar Volume: 350.4 cm3; (16)Polarizability: 46.15×10-24 cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.271 g/cm3; (19)Flash Point: 316.3 °C; (20)Enthalpy of Vaporization: 93.83 kJ/mol; (21)Boiling Point: 599.3 °C at 760 mmHg; (22)Vapour Pressure: 3.26×10-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(OC)c(OC)ccc1C(=O)Cc2c(cc3OCOc3c2OC)CCN(C)C
(2)InChI: InChI=1/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
(3)InChIKey: DEXMFYZAHXMZNM-UHFFFAOYAJ