CAS No.847591-62-2,ICG-001 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	847591-62-2
Name:	ICG-001
Article Data:	2

Formula:	C₃₃H₃₂N₄O₄
Molecular Weight:	548.641
Synonyms:	(6S,9aS)-6-(4-Hydroxybenzyl)-8-naphthalen-1-ylmethyl-4,7-dioxo-hexahydro-pyrazino[1,2-a]pyrimidine-1-carboxylic acid benzylamide;
Density:	1.37 g/cm³
Boiling Point:	895.6 °C at 760 mmHg
Flash Point:	495.4 °C
PSA:	96.68000
LogP:	4.28720

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Specification

The 2H-Pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, hexahydro-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-, (6S,9aS)- with CAS registry number of 847591-62-2 is also known as (6S,9aS)-6-(4-Hydroxybenzyl)-8-naphthalen-1-ylmethyl-4,7-dioxo-hexahydro-pyrazino[1,2-a]pyrimidine-1-carboxylic acid benzylamide. The systematic name is (6S,9aS)-N-Benzyl-6-(4-hydroxybenzyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide. In addition, the formula is C₃₃H₃₂N₄O₄ and the molecular weight is 548.63.

Physical properties about 2H-Pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, hexahydro-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-, (6S,9aS)- are: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 652.08; (6)ACD/BCF (pH 7.4): 650.04; (7)ACD/KOC (pH 5.5): 3598.12; (8)ACD/KOC (pH 7.4): 3586.86; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7 (12)Index of Refraction: 1.722; (13)Molar Refractivity: 157.71 cm³; (14)Molar Volume: 398.4 cm³; (15)Surface Tension: 74.8 dyne/cm; (16)Density: 1.37 g/cm³; (17)Flash Point: 495.4 °C; (18)Enthalpy of Vaporization: 134.62 kJ/mol; (19)Boiling Point: 895.6 °C at 760 mmHg (20)Vapour Pressure: 5.48E-34 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C3N(C[C@@H]2N(C(=O)NCc1ccccc1)CCC(=O)N2[C@H]3Cc4ccc(O)cc4)Cc6c5ccccc5ccc6
2. InChI: InChI=1/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
3. InChIKey: HQWTUOLCGKIECB-XZWHSSHBBT
4. Std. InChI: InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
5. Std. InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N