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Home> Encyclopedia > Hot Product Listed 2   > 2-Pyrimidinamine,4-chloro-6-methyl-5-(2-propyn-1-yl)-
566-17-6 structure

2-Pyrimidinamine,4-chloro-6-methyl-5-(2-propyn-1-yl)-

Iupac Name:(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CAS No.:566-17-6
Molecular Weight:392.58
Molecular Formula:C10H9NO3 (isomer)
Names and Identifiers
Synonyms

2-Pyrimidinamine,4-chloro-6-methyl-5-(2-propynyl)- (9CI) 4-chloro-6-methyl-5-(2-propynyl)-2-pyrimidinamine 4-chloro-6-methyl-5-(prop-2-yn-1-yl)pyrimidin-2-amine 4-chloro-6-methyl-5-prop-2-ynyl-pyrimidin-2-amine 6-chloro-4-methyl-5-(2-propynyl)-2-pyrimidinamine 938c375 ACMC-1C1WX AKOS006237151 AN-32182 CTK4B8251 DTXSID80697139 KB-190909 ZINC95932733

Inchi
InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChkey
ZHCAAZIHTDCFJX-QLEQUTGBSA-N
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCCC4)C)O)O)C
Isomers Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4
[C@@]3(CCCC4)C)O)O)C
Properties
Density
1
Boiling Point
452.9±45.0 °C at 760 mmHg
Refractive Index
1.543
Flash Point
102.8ºC
Safety and Handling
Specification

The 4-Chloro-6-methyl-5-(2-propynyl)-2-pyrimidinamine with the cas number 132938-37-5 is also called 6-Chloro-4-methyl-5-(2-propynyl)-2-pyrimidinamine. The systematic name is 2-pyrimidinamine, 4-chloro-6-methyl-5-(2-propyn-1-yl)-. Its molecular formula is C8H8ClN3. The product's category is Heterocycle. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.43; (6)ACD/BCF (pH 7.4): 5.44; (7)ACD/KOC (pH 5.5): 116.9; (8)ACD/KOC (pH 7.4): 116.94; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.8Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 48.4 cm3; (15)Molar Volume: 139.4 cm3; (16)Polarizability: 19.18×10-24cm3; (17)Surface Tension: 61.3 dyne/cm; (18)Enthalpy of Vaporization: 59.38 kJ/mol; (19)Vapour Pressure: 4.75×10-5 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(c(nc(n1)N)Cl)CC#C
(2)InChI: InChI=1/C8H8ClN3/c1-3-4-6-5(2)11-8(10)12-7(6)9/h1H,4H2,2H3,(H2,10,11,12)
(3)InChIKey: QWBJSLGKMVRROO-UHFFFAOYAN

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:392.58g/mol
  • Molecular Formula:C10H9NO3
  • Compound Is Canonicalized:True
  • Exact Mass:392.293
  • Monoisotopic Mass:392.293
  • Complexity:605
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:1-631-5046093
  • Fax:1-631-6147828
  • Tel:401 848-5422
  • Fax:(401) 848-5638
 
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