Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
3-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-5-fluoro-1H-indole structure
3-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-5-fluoro-1H-indole structure

3-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-5-fluoro-1H-indole

Iupac Name:2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CAS No.: 82410-32-0
Molecular Weight:255.23062
Modify Date.: 2022-03-12 23:35
1. Names and Identifiers
1.1 Name
3-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-5-fluoro-1H-indole
1.2 CAS No.
82410-32-0
1.3 CID
135398740
1.4 Molecular Formula
C20H27N7O3 (isomer)
1.5 Inchi
InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
1.6 InChkey
IRSCQMHQWWYFCW-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N
1.8 Isomers Smiles
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N
2. Properties
3.1 Melting point
250℃
3.1 Boiling point
511.4±50.0 C at 760 mmHg (Predicted)
3.1 Refractive index
1.7610 (estimate)
3.1 Flash Point
285.2±30.1 C (Predicted)
3.1 Vapour pressure
4.5X10-17 mm Hg at 25 °C (est)
3.1 Precise Quality
255.09700
3.1 PSA
139.28000
3.1 logP
-1.38970
3. Safety and Handling
4.1 Symbol
GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
R46;R60;R61
4.1 Safety Statements
S53;S36/37/39;S45
4.1 Hazard Declaration
H360
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P201-P280-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
MF8407000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 1B

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H340 May cause genetic defects

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 255.23062g/mol
  • Molecular Formula: C20H27N7O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: -2.5
  • Exact Mass: 255.09675391
  • Monoisotopic Mass: 255.09675391
  • Complexity: 346
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 135
  • Heavy Atom Count: 18
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQCAAACByhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECBWAhASCAcQIgJAQJDAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • What is Ganciclovir? Jul 03 2020
    Ganciclovir is a potent inhibitor of herpes viruses, including CMV. It is a nucleoside analogue that suppresses the replication of herpes viruses and functions as a virustatic agent. Ganciclovir has been used systemically, in the form of intravitreal injections and implants for CMV infections of th...
  • Background and overview [1][2] Ganciclovir is a nucleoside antiviral drug, which can competitively inhibit DNA polymerase and is incorporated into the DNA of viruses and host cells, thereby inhibiting DNA synthesis. This product was launched by Syntex in the United States and approved for marketing...
8. Realated Product Infomation