Basic information
- CAS
7597-60-6- Standard SMILES
Cn1c(N)c(NC=O)c(=O)n(C)c1=O- InChIKey
ZNDGAXCBZGSJGU-UHFFFAOYSA-N- Molecular formula
- C7H10N4O3
- Average molar mass
- 198.18 g/mol
- Monoisotopic mass
- 198.07529018
Overview
6-Amino-5-formamido-1,3-dimethyluracil is an aromatic amide.
Names & identifiers
- Preferred name
- 6-Amino-5-formamido-1,3-dimethyluracil
- IUPAC
- N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)formamide
- English name
- 6-amino-5-formamido-1,3-dimethyluracil
- Molecular formula
- C7H10N4O3
- Molecular weight
- 198.18
Names & synonyms
n-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamide6-Amino-5-formamido-1,3-dimethyluracilAT170UTH0FEINECS 231-501-4NSC-423071,3-DIMETHYL-4-AMINO-5-(FORMYLAMINO)URACILDTXSID90226873EC 231-501-4NSC 42307CAFFEINE IMPURITY B [EP IMPURITY]THEOPHYLLINE IMPURITY C [EP IMPURITY]CAFFEINE MONOHYDRATE IMPURITY B [EP IMPURITY]
Show more names
Caffeine EP Impurity BCaffeine Impurity BCaffeine impurity 1C7H10N4O3, M.W:198.18Theophylline EP Impurity CTheophylline USP Related Compound C1,3-Dimethyl-4-amino-5-formyl urazineFormyl 1,3-dimethyl-5,6-diaminouracil
THEOPHYLLINE MONOHYDRATE IMPURITY C [EP IMPURITY]6-AMINO-1,3-DIMETHYL-5-(FORMYLAMINO)PYRIMIDINE-2,4-DIONEFORMAMIDE, N-(6-AMINO-1,2,3,4-TETRAHYDRO-1,3-DIMETHYL-2,4-DIOXO-5-PYRIMIDINYL)-CAFFEINE IMPURITY B (EP IMPURITY)THEOPHYLLINE IMPURITY C (EP IMPURITY)CAFFEINE MONOHYDRATE IMPURITY B (EP IMPURITY)THEOPHYLLINE MONOHYDRATE IMPURITY C (EP IMPURITY)RefChem:540286
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 336
Experimental & physicochemical properties
LogP-0.64
Physicochemical properties
- Melting point
- 265 · 265-267℃
- Boiling point
- 347.5 · 347.5±52.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3 (20 ºC 760 Torr)
- storage temp.
- -20 °C · -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 12.58 · 12.58±0.20(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- InChI
- InChI=1S/C7H10N4O3/c1-10-5(8)4(9-3-12)6(13)11(2)7(10)14/h3H,8H2,1-2H3,(H,9,12)
- InChIKey
- ZNDGAXCBZGSJGU-UHFFFAOYSA-N
- SMILES
- C(NC1=C(N)N(C)C(=O)N(C)C1=O)=O
- FDA UNII
- 170 UTH0F · AT170UTH0F
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
This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.
Warning
H302 (97.6%): 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 07-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7357
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- ridadr
- UN 1648 3 / PGII
- hs_code
- 2933599550
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
Uses6-Amino-5-1,3-dimethyl-5-(formamido)uracil is a substitued uracilic metabolite of methylxanthine and is also a metabolite of Theophylline (T343850). 6-Amino-5-1,3-dimethyl-5-(formamido)uracil has been used for the synthesis of 8-arylaminotheophyllines.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers67 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
淄博茵泰医药科技有限公司18766946537 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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