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4-(furan-3-yl)-7-[2-deoxy-2,2-difluoro-alpha-D-erythro-pentofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine structure
4-(furan-3-yl)-7-[2-deoxy-2,2-difluoro-alpha-D-erythro-pentofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine structure

4-(furan-3-yl)-7-[2-deoxy-2,2-difluoro-alpha-D-erythro-pentofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine

Iupac Name:2-aminopyridin-3-ol
CAS No.: 16867-03-1
Molecular Weight:110.11394
Modify Date.: 2022-04-09 09:00
1. Names and Identifiers
1.1 Name
4-(furan-3-yl)-7-[2-deoxy-2,2-difluoro-alpha-D-erythro-pentofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine
1.2 CAS No.
16867-03-1
1.3 CID
28114
1.4 Molecular Formula
C22H18N4O (isomer)
1.5 Inchi
InChI=1S/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)
1.6 InChkey
BMTSZVZQNMNPCT-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(N=C1)N)O
1.8 Isomers Smiles
C1=CC(=C(N=C1)N)O
2. Properties
3.1 Melting point
170-176℃
3.1 Refractive index
1.4800 (estimate)
3.1 Vapour pressure
1.75E-06mmHg at 25°C
3.1 Precise Quality
110.04800
3.1 PSA
59.14000
3.1 logP
0.95060
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R25;R36/37/38
4.1 Safety Statements
S26;S28;S37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H315; H319; H335
4.1 RIDADR
25kgs
4.1 Caution Statement
P261; P305 + P351 + P338
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H311 Toxic in contact with skin

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

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

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

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P314 Get medical advice/attention if you feel unwell.

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: 110.11394g/mol
  • Molecular Formula: C22H18N4O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.1
  • Exact Mass: 110.048012819
  • Monoisotopic Mass: 110.048012819
  • Complexity: 76.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 59.1
  • Heavy Atom Count: 8
  • 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: AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQCAAACATBkgQ9tpJIEgCgADJnZASCgCkxYiAI2CA/bJiKJuLSkZOEcAhkwBPY2CYwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation