CAS No.70161-14-7,trisodium 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,5-trisulphonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	70161-14-7
Name:	trisodium 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,5-trisulphonate

Formula:	C₂₀H₁₃ClN₉O₁₀S₃^.3Na
Molecular Weight:	739.98
Synonyms:	trisodium 7-[(E)-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazenyl]naphthalene-1,3,6-trisulfonate;trisodium 7-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonate;1,3,6-Naphthalenetrisulfonic acid, 7-((2-((aminocarbonyl)amino)-4-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)phenyl)azo)-, trisodium salt;
EINECS:	274-349-4
PSA:	353.30000
LogP:	6.29220

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Specification

The Reactive orange 12, with the CAS registry number 70161-14-7 and EINECS registry number 274-349-4, has the systematic name of trisodium 7-[(E)-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazenyl]naphthalene-1,3,6-trisulfonate. It belongs to the product category of Organics. And the molecular formula of the chemical is C₂₀H₁₃ClN₉O₁₀S₃^.3Na.

The characteristics of Reactive orange 12 are as followings: (1)ACD/LogP: -0.69; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6.18; (4)ACD/LogD (pH 7.4): -6.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 19; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 281.67 Å².

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].Clc1nc(nc(n1)Nc4cc(NC(=O)N)c(/N=N/c3cc2c(cc(cc2cc3S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)cc4)N
(2)InChI: InChI=1/C20H16ClN9O10S3.3Na/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37;;;/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28);;;/q;3*+1/p-3/b30-29+;;;
(3)InChIKey: DSKGJDYCSBLEMI-DGYXAXQCBE