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ZINC49006451 structure
ZINC49006451 structure

ZINC49006451

Iupac Name:[bis(phosphonomethyl)amino]methylphosphonic acid
CAS No.: 6419-19-8
Molecular Weight:299.05000
Modify Date.: 2022-03-05 11:13
1. Names and Identifiers
1.1 Name
ZINC49006451
1.2 Synonyms

AKOS021923907 F3406-3870 MCULE-5956327999 methyl 2-(4-cyclohexylpiperazin-1-yl)-3-(3-fluoro-4-methylphenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate MOLPORT-009-713-365

1.3 CAS No.
6419-19-8
1.4 CID
16698
1.5 Molecular Formula
C22H21ClN2O4 (isomer)
1.6 Inchi
InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
1.7 InChkey
YDONNITUKPKTIG-UHFFFAOYSA-N
1.8 Canonical Smiles
C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O
1.9 Isomers Smiles
C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O
2. Properties
3.1 Melting point
~215°C (dec.)
3.1 Refractive index
1.610
3.1 Vapour pressure
6.86e-12 mmHg
3.1 Precise Quality
298.97200
3.1 PSA
205.26000
3.1 logP
-1.30600
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R34
4.1 Safety Statements
S26-S45-S36/37/39-S25
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 Hazard Declaration
H319
4.1 RIDADR
3265
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
SZ9860000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Corrosive to metals, Category 1

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H290 May be corrosive to metals

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P234 Keep only in original packaging.

P264 Wash ... thoroughly after handling.

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

Response

P390 Absorb spillage to prevent material damage.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

P406 Store in a corrosion resistant/...container with a resistant inner liner.

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 299.05000g/mol
  • Molecular Formula: C22H21ClN2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: -7.2
  • Exact Mass: 298.97249195
  • Monoisotopic Mass: 298.97249195
  • Complexity: 305
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 176
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBCPAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAgACCAAAAAAAAQAAAMAABAAQAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==