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3-(4,5,6,7-Tetrahydro-2H-pyrazolo[3,4-c]pyridin-3-yl)propanoic acid structure
3-(4,5,6,7-Tetrahydro-2H-pyrazolo[3,4-c]pyridin-3-yl)propanoic acid structure

3-(4,5,6,7-Tetrahydro-2H-pyrazolo[3,4-c]pyridin-3-yl)propanoic acid

Iupac Name:benzoic acid;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CAS No.:155569-91-8
Molecular Weight:1008.256
1. Names and Identifiers
1.1 Name
3-(4,5,6,7-Tetrahydro-2H-pyrazolo[3,4-c]pyridin-3-yl)propanoic acid
1.2 Synonyms

1367964-95-1 3-(4,5,6,7-Tetrahydro-2H-pyrazolo[3,4-c]pyridin-3-yl)propanoic acid MFCD22060313 SY253216

1.3 CAS No.
155569-91-8
1.4 CID
11650986
1.5 Molecular Formula
C10H12FN (isomer)
1.6 Inchi
InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1
1.7 InChkey
GCKZANITAMOIAR-XWVCPFKXSA-N
1.8 Canonical Smiles
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O
1.9 Isomers Smiles
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC)OC)OC)\C)C.C1=CC=C(C=C1)C(=O)O
2. Properties
2.1 Melting Point
141-146°C
2.2 Vapour
3.8X10-8 mm Hg at 21 °C /Emamectin benzoate/
3. Safety and Handling
3.1 Risk Statements
25-36-50-57-58-36/37/38-50/53-23-21
3.2 Safety Statements
26-36-45-60-61-36/37
3.3 Transport
UN 2811 6.1/PG 3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 single exposure, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled

H318 Causes serious eye damage

H370 Causes damage to organs

H372 Causes damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

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

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

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P361+P364 Take off immediately all 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.

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P311 Call a POISON CENTER/doctor/\u2026

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:1008.256g/mol
  • Molecular Formula:C10H12FN
  • Compound Is Canonicalized:True
  • Exact Mass:1007.561
  • Monoisotopic Mass:1007.561
  • Complexity:1850
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:207A^2
  • Heavy Atom Count:72
  • Defined Atom Stereocenter Count:20
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAASAAAAA0SJECAAAAAEABAAAAHgAQCAAADXzxmAcyCILABgCI AiDSCAACAAAkAAAIiIEICMgbNjaAtRCncQAl8AEfuYfq7OzOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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