| Identification | More | [Name]
1-Methyl-1H-pyrazole-4-carbaldehyde | [CAS]
25016-11-9 | [Synonyms]
1-METHYL-1H-PYRAZOLE-4-CARBALDEHYDE
1-METHYL-1H-PYRAZOLE-4-CARBOXALDEHYDE
AKOS B000400
AKOS PAO-0259
ART-CHEM-BB B000400
ASINEX-REAG BAS 00468061
CHEMBRDG-BB 4301129
IFLAB-BB F2124-0695
TIMTEC-BB SBB000002 | [EINECS(EC#)]
627-692-2 | [Molecular Formula]
C5H6N2O | [MDL Number]
MFCD00460465 | [Molecular Weight]
110.11 | [MOL File]
25016-11-9.mol |
| Chemical Properties | Back Directory | [Melting point ]
29-34 °C | [Boiling point ]
60-62°C/0.08mm | [density ]
1.14±0.1 g/cm3(Predicted) | [Fp ]
>230 °F
| [storage temp. ]
Inert atmosphere,2-8°C | [form ]
powder to lump to clear liquid | [pka]
0.17±0.10(Predicted) | [color ]
White or Colorless to Yellow to Orange | [Sensitive ]
Air Sensitive | [InChI]
InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3 | [InChIKey]
MYFZXSOYJVWTBL-UHFFFAOYSA-N | [SMILES]
N1(C)C=C(C=O)C=N1 | [CAS DataBase Reference]
25016-11-9(CAS DataBase Reference) |
| Safety Data | Back Directory | [Symbol(GHS) ]
 
GHS05,GHS07 | [Signal word ]
Danger | [Hazard statements ]
H315-H317-H318-H335 | [Precautionary statements ]
P280-P302+P352-P305+P351+P338+P310 | [Hazard Codes ]
Xi | [Risk Statements ]
R37/38:Irritating to respiratory system and skin .
R41:Risk of serious damage to eyes.
R43:May cause sensitization by skin contact. | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [WGK Germany ]
3
| [HazardClass ]
IRRITANT | [HS Code ]
29331990 |
| Hazard Information | Back Directory | [Uses]
1-Methyl-1H-pyrazole-4-carbaldehyde is a pharmaceutical intermediate used in the synthesis of the CHK1 inhibitor MK-8776. | [Synthesis]
Using cyclopropyl methyl ketone and dimethoxy-N, N-dimethylmethylamine as starting materials, the target product 1-Methyl-1H-pyrazole-4-carbaldehyde was obtained through aldol condensation, hydrazine condensation cyclization, selective methylation reaction and Vilsmeier-Hack reaction in sequence, with a total yield of up to 48.0%.
| [References]
[1] Patent: WO2008/144767, 2008, A1. Location in patent: Page/Page column 117
[2] Patent: EP1762568, 2007, A1. Location in patent: Page/Page column 62
[3] Patent: EP1785418, 2007, A1. Location in patent: Page/Page column 78
[4] Patent: WO2008/153870, 2008, A1. Location in patent: Page/Page column 29
[5] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 1, p. 471 - 474 |
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