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35135-01-4

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Basic Information
CAS No.: 35135-01-4
Name: Benafentrine
Molecular Structure:
Molecular Structure of 35135-01-4 (Benafentrine)
Formula: C23H27N3O3
Molecular Weight: 393.486
Synonyms: Acetamide,N-[4-(1,2,3,4,4a,10b-hexahydro-8,9-dimethoxy-2-methylbenzo[c][1,6]naphthyridin-6-yl)phenyl]-,cis-;Benzo[c][1,6]naphthyridine, acetamide deriv.;4'-(1,2,3,4,4qbeta,10bbeta-Hexahydro-8,9-dimethoxy-2-methylbenzo(c)(1,6)naphthyridin-6-yl)acetanilid;Benafentrinum;UNII-3DXB7KMD1F;cis-(4'-(1,2,3,4,4a,10-Hexahydro-8,9-dimethoxy-2-methylbenzo(c)(1,6)naphthyridin-6-yl)acetanilide;N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide;
Density: 1.24 g/cm3
Boiling Point: 558.5 °C at 760 mmHg
Flash Point: 291.6 °C
PSA: 63.16000
LogP: 2.74740
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Specification

The Benafentrine with CAS registry number of 35135-01-4 is also known as Benafentrinum. The IUPAC name is N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]acetamide. It belongs to product categories of Aromatics; Chiral Reagents; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. In addition, the formula is C23H27N3O3 and the molecular weight is 393.48. What's more, this chemical can be used to inhibit blood platelet aggregation.

Physical properties about Benafentrine are: (1)ACD/LogP: 2.61; (2)ACD/LogD (pH 5.5): -0.45; (3)ACD/LogD (pH 7.4): 0.46; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 4.39; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.623; (12)Molar Refractivity: 111.3 cm3; (13)Molar Volume: 315.5 cm3; (14)Surface Tension: 43.5 dyne/cm; (15)Density: 1.24 g/cm3; (16)Flash Point: 291.6 °C; (17)Enthalpy of Vaporization: 84.06 kJ/mol; (18)Boiling Point: 558.5 °C at 760 mmHg; (19)Vapour Pressure: 1.66E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(Nc4ccc(C/2=N/[C@@H]3[C@H](c1cc(OC)c(OC)cc1\2)CN(C)CC3)cc4)C
2. InChI: InChI=1/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m0/s1
3. InChIKey: DCDXHGMCXGHXBM-PMACEKPBBR
4. Std. InChI: InChI=1S/C23H27N3O3/c1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23/h5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27)/t19-,20-/m0/s1
5. Std. InChIKey: DCDXHGMCXGHXBM-PMACEKPBSA-N