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Home> Encyclopedia >   /  Plant Growth Regulator  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Others  /  Pharmaceutical
T6791738 structure
T6791738 structure

T6791738

Iupac Name:N-(furan-2-ylmethyl)-7H-purin-6-amine;hydrochloride
CAS No.:525-79-1
Molecular Weight:215.21100
1. Names and Identifiers
1.1 Name
T6791738
1.2 Synonyms

1,4-Dihydro-5-methyl-4-oxo-2-(propoxymethyl)thieno[2,3-d]pyrimidine-6-carboxamide 5-methyl-4-oxo-2-(propoxymethyl)-3h,4h-thieno[2,3-d]pyrimidine-6-carboxamide MCULE-1587818492 MOLPORT-009-571-406 Thieno[2,3-d]pyrimidine-6-carboxamide, 1,4-dihydro-5-methyl-4-oxo-2-(propoxymethyl)- Z840260814 ZINC49068475

1.3 CAS No.
525-79-1
1.4 CID
3830
1.5 Molecular Formula
C14H19N3O2S (isomer)
1.6 Inchi
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
1.7 InChkey
QANMHLXAZMSUEX-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
1.9 Isomers Smiles
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
2. Properties
3.1 Melting point
269-271°C (dec.)(lit.)
3.1 Refractive index
1.7610 (estimate)
3.1 Vapour pressure
4.32E-11mmHg at 25°C
3.1 Precise Quality
215.08100
3.1 PSA
79.63000
3.1 logP
1.63100
3. Safety and Handling
4.1 Risk Statements
R68; R36/37/38
4.1 Safety Statements
S23-S24/25-S22
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
AU6270000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H341 Suspected of causing genetic defects

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.

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:215.21100g/mol
  • Molecular Formula:C14H19N3O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1
  • Exact Mass:215.08070993
  • Monoisotopic Mass:215.08070993
  • Complexity:239
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:79.6
  • Heavy Atom Count:16
  • 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
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