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BB_SC-8108 structure
BB_SC-8108 structure

BB_SC-8108

Iupac Name:7H-purin-6-amine
CAS No.: 73-24-5
Molecular Weight:135.13
Modify Date.: 2022-04-08 16:42
1. Names and Identifiers
1.1 Name
BB_SC-8108
1.2 Synonyms

1-(4,5-dichloro-1h-imidazol-1-yl)propan-2-one 1-(4,5-dichloroimidazol-1-yl)propan-2-one AKOS005670431 bb_sc-08108 BBL011286 BG00602860 fch925152 MCULE-1044707397 mfcd16090063 MOLPORT-008-342-722 STK941142 ZINC40162826

1.3 CAS No.
73-24-5
1.4 CID
190
1.5 Molecular Formula
C13H16BrNO3S2 (isomer)
1.6 Inchi
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
1.7 InChkey
GFFGJBXGBJISGV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=NC2=NC=NC(=C2N1)N
1.9 Isomers Smiles
C1=NC2=NC=NC(=C2N1)N
2. Properties
3.1 Melting point
>360 °C(lit.)
3.1 Refractive index
1.7000 (estimate)
3.1 Vapour pressure
4.46e-11 mmHg
3.1 Precise Quality
135.054489
3.1 PSA
80.48000
3.1 logP
-0.09
3. Safety and Handling
4.1 Symbol
GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
22-20/21/22
4.1 Safety Statements
26-36
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301
4.1 RIDADR
UN 2811 6.1/PG 3
4.1 Caution Statement
P301 + P310
4.1 WGK Germany
3
4.1 RTECS
AU6125000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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: 135.13g/mol
  • Molecular Formula: C13H16BrNO3S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 135.05449518
  • Monoisotopic Mass: 135.05449518
  • Complexity: 127
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 80.5
  • Heavy Atom Count: 10
  • 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: AAADcYBjgAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAQAAAACAgBFwQF8L7JkACgAQZhZACAgC2REKABUaAoVBCASABASEAUBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation