Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Organic Intermediate  /  Pharmaceutical Intermediates
7-hexyl-1,3-dimethyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione structure
7-hexyl-1,3-dimethyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione structure

7-hexyl-1,3-dimethyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione

Iupac Name:13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaene 13-oxide
CAS No.: 1193697-61-8
Molecular Weight:356.35
Modify Date.: 2021-09-01 00:21
1. Names and Identifiers
1.1 Name
7-hexyl-1,3-dimethyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione
1.2 Synonyms

7-hexyl-1,3-dimethyl-8-(1-pyrrolidinyl)-3,7-dihydro-1h-purine-2,6-dione 7-hexyl-1,3-dimethyl-8-(pyrrolidin-1-yl)-1h-purine-2,6(3h,7h)-dione 7-hexyl-1,3-dimethyl-8-(pyrrolidin-1-yl)-2,3,6,7-tetrahydro-1h-purine-2,6-dione 7-hexyl-1,3-dimethyl-8-(pyrrolidin-1-yl)-3,7-dihydro-1h-purine-2,6-dione 7-hexyl-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione AC1MJZFJ AKOS000721701 BAS 03182708 CHEMBL1573497 F1051-0071 HMS2848D16 MLS001213099 MOLPORT-001-989-215 smr000518359 STK840817 STOCK2S-19149 Z223813936 ZINC12647453

1.3 CAS No.
1193697-61-8
1.4 CID
9885033
1.5 Molecular Formula
C17H20ClN5O4 (isomer)
1.6 Inchi
InChI=1S/C20H21O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h9-12H,1-8H2,(H,21,22)
1.7 InChkey
HCTOYKLUBVCMFH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CCC2=C(C1)C=CC3=C2C4=C(C=CC5=C4CCCC5)OP(=O)(O3)O
1.9 Isomers Smiles
C1CCC2=C(C1)C=CC3=C2C4=C(C=CC5=C4CCCC5)OP(=O)(O3)O
2. Properties
3.1 Precise Quality
356.11800
3.1 PSA
65.57000
3.1 logP
4.98280
3. 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

4. Computational chemical data
  • Molecular Weight: 356.35g/mol
  • Molecular Formula: C17H20ClN5O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.1
  • Exact Mass: 356.11774614
  • Monoisotopic Mass: 356.11774614
  • Complexity: 508
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 55.8
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
5. Recommended Suppliers
Global8SuppliersView all >>
  • Products:Shanghai Hope Chem Co., Ltd. was founded in 2014 with registered capital of RMB 2 million Yuan.
  • Tel:86-21-61723543
R-5,5',6,6',7,7',8,8'-Octahydro-1,1'-bi-2-naphthyl phosphate
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2018/11/21
Inquire
  • Tel:86-27-84888681
(S)-5,5',6,6',7,7',8,8'-Octahydro-1,1'-binaphth-
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
Inquire
  • Tel:86-21-68404353-215
  • Products:OLED/Chiral Catalysts,Ligands and Reagents/API
  • Tel:86-22-58627059
R-5,5',6,6',7,7',8,8'-Octahydro-1,1'-bi-2-naphthyl phosphate
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/04/01
Inquire
R-5,5',6,6',7,7',8,8'-Octahydro-1,1'-bi-2-naphthyl phosphate
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/23
Inquire