3D Mol Similar

F5609-1068

Iupac Name：4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;hydrochloride

CAS No.: 23828-92-4

Molecular Weight：414.56400

Modify Date.: 2022-03-07 00:13

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1. Names and Identifiers

1.1 Name: F5609-1068
1.2 Synonyms: AKOS024515705 MCULE-3652348793 MOLPORT-009-739-463 n-(4-chlorobenzyl)-5-(3-methoxypropyl)-3-oxo-3,5-dihydro-2h-pyrazolo[4,3-c]pyridine-7-carboxamide ZINC42380778

1.3 CAS No.: 23828-92-4

1.4 CID: 108013

1.5 Molecular Formula: C₁₉H₂₀ClF₂N₃O₂ (isomer)

1.6 Inchi: InChI=1S/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H

1.7 InChkey: QNVKOSLOVOTXKF-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl

1.9 Isomers Smiles: C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl

2. Properties

3.1 Melting point: 235 - 240ºC

3.1 Vapour pressure: 1.61E-10mmHg at 25°C

3.1 Precise Quality: 411.95500

3.1 PSA: 58.28000

3.1 logP: 4.96100

3. Safety and Handling

4.1 Risk Statements: R22

4.1 Safety Statements: S36

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 RTECS: GV8423000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 414.56400g/mol
Molecular Formula: C_₁₉H_₂₀ClF_₂N_₃O_₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 413.95322
Monoisotopic Mass: 411.95527
Complexity: 259
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 58.3
Heavy Atom Count: 19
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: 2
CACTVS Substructure Key Fingerprint: AAADceBzIAAEGAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgBQCAABrDzhmAYwwILAAgCAAiRCQACCAAAgAAQAiIAIRKgIMCKA0ZGEYAhkkACIyhewwAAOAAAgEAAiAAgAgEAgAEQAEAAAAAAAAA==

7. Realated Product Infomation

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