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Basic information
- CAS
5004-48-8- Standard SMILES
Cc1n[nH]c(=O)c2ccccc12- InChIKey
QRNVHFPDZAZUGX-UHFFFAOYSA-N- Molecular formula
- C9H8N2O
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.06366288
Names & identifiers
- Preferred name
- 1-Hydroxy-4-methylphthalazine
- IUPAC
- 4-methyl-2H-phthalazin-1-one
- English name
- 4-Methylphthalazin-1(2H)-one
- Molecular formula
- C9H8N2O
- Molecular weight
- 160.17
Names & synonyms
1-Hydroxy-4-methylphthalazineRefChem:433139828-285-44-Methylphthalazin-1(2H)-one5004-48-84-Methyl-2H-phthalazin-1-one4-METHYL-1(2H)-PHTHALAZINONEHydroxy-4-methylphthalazine1(2H)-Phthalazinone, 4-methyl-4-Methylphthalazin-1-ol4-Methyl-1-phthalazinol4-METHYL-1,2-DIHYDROPHTHALAZIN-1-ONE
Show more names
-oneICX-56274004AURORA KA-50784-Methylphthalazin-1(2H)
4-Methyl-1-phthalazinoneMFCD00024098NSC1163424-methylphthalazinoneNSC 116342NSC-116342SCHEMBL555280SCHEMBL8273098
Database identifiers
- CAS
5004-48-8- PubChem CID
- 21103
- DTXSID
DTXSID40198192- ChEMBL
CHEMBL1399916- UNII
- E8FX6PDG8U
- EC Number
- 828-285-4
- Nikkaji
- J112.980E
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
Solubility7.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 223 · 223-224°C
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 12.32 · 12.32±0.40(Predicted)
- form
- crystalline powder
- color
- Pale yellow
- InChI
- InChI=1S/C9H8N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12)
- InChIKey
- QRNVHFPDZAZUGX-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(C)=NN1
- CAS DataBase Reference
- 5004 · 5004-48-8
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesHydroxy-4-methylphthalazine (cas# 5004-48-8) is a compound useful in organic synthesis.
Suppliers71 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Related reactions
5 records
Compound notes
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