Basic information
- CAS
3034-42-2- Standard SMILES
Cn1cncc1[N+](=O)[O-]- InChIKey
JLZXSFPSJJMRIX-UHFFFAOYSA-N- Molecular formula
- C4H5N3O2
- Average molar mass
- 127.1 g/mol
- Monoisotopic mass
- 127.0381764
Names & identifiers
- Preferred name
- 1-Methyl-5-nitroimidazole
- IUPAC
- 1-methyl-5-nitroimidazole
- English name
- 1-Methyl-5-nitroimidazole
- Molecular formula
- C4H5N3O2
- Molecular weight
- 127.1
Names & synonyms
1-METHYL-5-NITROIMIDAZOLE1-Methyl-5-nitro-1H-imidazole1H-Imidazole, 1-methyl-5-nitro-Imidazole, 1-methyl-5-nitro-BRN 0123550UNII-LR2H69GV4PEINECS 221-225-2LR2H69GV4P5-nitro-1-methylimidazoleDTXSID101844265-23-04-00481 (Beilstein Handbook Reference)METHYL-5-NITROIMIDAZOLE, 1-
Show more names
Metronidazole Impurity 41-methyl-5-nitro-imidazol1-Methyl-5-nitroimidazole >97.0% (HPLC)
RefChem:76347DTXCID20106917JLZXSFPSJJMRIX-UHFFFAOYSA-N3034-42-2MFCD001269681-Methyl-5-nitro-1H-imidazole;1-methyl-5-nitro-imidazoleCHEMBL454026
Database identifiers
- CAS
3034-42-2- PubChem CID
- 18210
- DTXSID
DTXSID10184426- ChEMBL
CHEMBL454026- UNII
- LR2H69GV4P
- EC Number
- 221-225-2
- Nikkaji
- J2.170I
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
LogP0.13
Physicochemical properties
- Melting point
- 54 · 54-57 °C
- Boiling point
- 328.9 · 328.9±15.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.13 · 2.13±0.10(Predicted)
- color
- Pale Yellow
- BRN
- 123550 · 123550
- InChI
- 1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3
- InChIKey
- JLZXSFPSJJMRIX-UHFFFAOYSA-N
- SMILES
- Cn1cncc1[N+]([O-])=O
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 H69GV4P · LR2H69GV4P
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- RTECS
- 7530000 · NI7530000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- NI7530000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1-Methyl-5-nitroimidazole is used in the synthesis of new 5-nitroimidazoles as potential antibacterial drugs via VNS procedure.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers78 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [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]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海钰康生物科技有限公司18939844854 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
南京爱珂医药科技有限公司025-58395930 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
ZHEJIANG JIUZHOU CHEM CO., LTD+86-0576225566889 +86-13454675544 · [email protected]；[email protected]；[email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
Shanghai Hanhong Scientific Co., Ltd.+undefined17612118332 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
兰州安杰利生物化学科技有限公司0931-8235634 13321316780
上海擎苍化学科技有限公司00000000000 · [email protected]
上海傲广生物科技有限公司1735-4997695 17715859063
上海源叶生物科技有限公司13636370518 · [email protected]
上海鹤成医药科技有限公司13564747822 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
武汉卡诺斯科技有限公司18064039730 · [email protected]
深圳市祥根生物医药有限公司0755-28967200 13631290199 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 400821072 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
Related reactions
2 records
Compound notes
Loading…