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Home> Encyclopedia >   /  Antibiotic and antimicrobial agents  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical
7H-Cyclohepta[b]pyridin-7-one, 6-hydroxy-2-methyl- structure
7H-Cyclohepta[b]pyridin-7-one, 6-hydroxy-2-methyl- structure

7H-Cyclohepta[b]pyridin-7-one, 6-hydroxy-2-methyl-

Iupac Name:(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CAS No.:100986-85-4
Molecular Weight:361.373
1. Names and Identifiers
1.1 Name
7H-Cyclohepta[b]pyridin-7-one, 6-hydroxy-2-methyl-
1.2 CAS No.
100986-85-4
1.3 CID
149096
1.4 Molecular Formula
C15H24 (isomer)
1.5 Inchi
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
1.6 InChkey
GSDSWSVVBLHKDQ-JTQLQIEISA-N
1.7 Canonical Smiles
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
1.8 Isomers Smiles
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
2. Properties
3.1 Melting point
218°C
3.1 Boiling point
73-75?°C10?mm Hg(lit.)
3.1 Refractive index
1.669
3.1 Vapour pressure
9.8X10-13 mm Hg at 25 °C (est)
3.1 Precise Quality
361.143799
3.1 PSA
73.32
3.1 logP
0.84
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
22-42/43-68-36/37/38
4.1 Safety Statements
S22;S24/25
4.1 Hazard Declaration
H302-H317-H334-H361d-H362
4.1 RIDADR
UN 1648 3 / PGII
4.1 Caution Statement
P261-P263-P280-P342 + P311
4.1 WGK Germany
3
4.1 RTECS
UU8815550
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

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.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

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/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

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

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:361.373g/mol
  • Molecular Formula:C15H24
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:361.14378429
  • Monoisotopic Mass:361.14378429
  • Complexity:634
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:73.3
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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