Basic information
- CAS
616-03-5- Standard SMILES
CC1NC(=O)NC1=O- InChIKey
VMAQYKGITHDWKL-UHFFFAOYSA-N- Molecular formula
- C4H6N2O2
- Average molar mass
- 114.1 g/mol
- Monoisotopic mass
- 114.04292743
Overview
5-methylimidazolidine-2,4-dione is an imidazolidine-2,4-dione.
Names & identifiers
- Preferred name
- 5-Methylhydantoin
- IUPAC
- 5-methylimidazolidine-2,4-dione
- English name
- 5-Methylhydantoin
- Molecular formula
- C4H6N2O2
- Molecular weight
- 114.1
Names & synonyms
5-Methylhydantoin616-03-5RefChem:537277625-324-55-methylimidazolidine-2,4-dione2,4-Imidazolidinedione, 5-methyl-Hydantoin, 5-methyl-5-Methyl-2,4-imidazolidinedioneD-5-MethylhydantoinMFCD0002239867337-69-3(D)-5-Methylhydantoin
Show more names
NSC75829ST5409440KBio2_002436KBio2_005004KBio2_007572KBio3_001892
(R)-(+)-5-Methylhydantoin5-methy hydantoin5-methyl-hydantoinNSC 75829Spectrum_0019062, 5-methyl-AI3-61188Spectrum3_000916
Database identifiers
- CAS
616-03-5- PubChem CID
- 69216
- DTXSID
DTXSID90880934- ChEMBL
CHEMBL158019- ChEBI
CHEBI:93888- EC Number
- 625-324-5
- Nikkaji
- J100.994J
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
LogP-0.95
Collision Cross Section123.77 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 148 · 148-152 °C(lit.)
- Boiling point
- 213.59 °C · 213.59°C (rough estimate)
- Density
- 1.3565 · 1.3565 (rough estimate)
- refractive index
- 1.4487 · 1.4487 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 8.91 · 8.91±0.10(Predicted)
- color
- White
- Water Solubility
- Insoluble in water.
- BRN
- 81081 · 81081
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933210090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Methylhydantoin is usede as a reactant for preparation of N-chlorohydantoin, Mitsunobu reaction, Pseudomonas putida strain allowing conversion into L-amino acids, D-hydantoinase from Agrobacteria tumefaceins and enzymatic racemization.
Uses5-Methylhydantoin is a derivative of Hydantoin (H675000), a heterocyclic compound used to synthesis various pharmaceutical goods including anticonvulsants such as fosphenytoin (F728900).
Suppliers52 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Syntechem Co.,Ltd[email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
4 records
Compound notes
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