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CAY10749 structure
CAY10749 structure

CAY10749

Iupac Name:[dimethyl-(trimethylsilylamino)silyl]methane
CAS No.: 999-97-3
Molecular Weight:161.39300
Modify Date.: 2022-03-31 19:40
1. Names and Identifiers
1.1 Name
CAY10749
1.2 Synonyms

4-(3-(2-(6-Amino-4-(trifluoromethyl)pyridin-3-yl)-4-morpholino-5678-tetrahydropyrido-[34-d]pyrimidine-7-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one PARP/PI3K-IN-1

1.3 CAS No.
999-97-3
1.4 CID
13838
1.5 Molecular Formula
13C3H6FNO2 (isomer)
1.6 Inchi
InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3
1.7 InChkey
FFUAGWLWBBFQJT-UHFFFAOYSA-N
1.8 Canonical Smiles
C[Si](C)(C)N[Si](C)(C)C
1.9 Isomers Smiles
C[Si](C)(C)N[Si](C)(C)C
2. Properties
3.1 Density
1.774±0.06 g/cm3(Predicted)
3.1 Melting point
-78 °C
3.1 Refractive index
n20/D 1.407(lit.)
3.1 Flash Point
242.0±24.6 °C (Predicted)
3.1 Vapour pressure
20 hPa (20 °C)
3.1 Precise Quality
161.10600
3.1 PSA
12.03000
3.1 logP
2.63670
3. Safety and Handling
4.1 Symbol
GHS02, GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R11; R20/21/22; R34
4.1 Safety Statements
S16-S26-S36/37/39-S45
4.1 Packing Group
II
4.1 Hazard Class
3
4.1 Hazard Declaration
H225-H302 + H332-H311-H412
4.1 RIDADR
UN 3286 3/PG 2
4.1 Caution Statement
P210-P261-P273-P280-P302 + P352 + P312-P304 + P340 + P312
4.1 WGK Germany
2
4.1 RTECS
JM9230000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H302 Harmful if swallowed

H311 Toxic in contact with skin

H332 Harmful if inhaled

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

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: 161.39300g/mol
  • Molecular Formula: 13C3H6FNO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 161.10560268
  • Monoisotopic Mass: 161.10560268
  • Complexity: 76.2
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 12
  • Heavy Atom Count: 9
  • 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: AAADceBiAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBARAAAAAAAAAABCAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Hexamethyldisilazane, also known as HMDS and bis(trimethylsilyl)amine, is an organosilicon compound with the molecular formula [(CH3)3Si]2NH. The molecule is a derivative of ammonia with trimethylsilyl groups in place of two hydrogen atoms. An electron diffraction study shows that silicon-nitrogen ...