Basic information
- Standard SMILES
CCOC(=O)NNc1nncc2ccccc12- InChIKey
WGZDBVOTUVNQFP-UHFFFAOYSA-N- Molecular formula
- C11H12N4O2
- Average molar mass
- 232.24 g/mol
- Monoisotopic mass
- 232.09602564
Names & identifiers
- Preferred name
- Todralazine
- IUPAC
- ethyl N-(phthalazin-1-ylamino)carbamate
- English name
- Todralazine
- Molecular formula
- C11H12N4O2
- Molecular weight
- 232.242
Names & synonyms
todralazine14679-73-3EcarazineEthyl 3-(1-phthalazinyl)carbazateCEPH FREE BASEWEN3K83YKDBT-621 FREE BASENSC-757868DTXSID0045048TodrazolineHydrazinecarboxylic acid, 2-(1-phthalazinyl)-, ethyl ester, monohydrochlorideRefChem:190269
Show more names
BT-6213-(1-Phthalazinyl)carbazic acid ethyl2-(1-phthalazinyl)Hydrazinecarboxylic acid ethyl esterHydrazinecarboxylic acid, 2-(1-phthalazinyl)-, ethyl ester
DTXCID8025048TodralazinaTodralacinaCarboethoxyphthalazinohydrazine3-(1-Phthalazinyl)carbazic acid ethyl esterBT 621CARBAZIC ACID, 3-(1-PHTHALAZINYL)-, ETHYL ESTERCEPH
Database identifiers
- CAS
14679-73-3- PubChem CID
- 5501
- DTXSID
DTXSID0045048- ChEMBL
CHEMBL1079787- ChEBI
CHEBI:94706- UNII
- WEN3K83YKD
- Nikkaji
- J9.606G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 262
Experimental & physicochemical properties
Collision Cross Section
151.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4044664]；152.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4044664]；158.8 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4044664]
141.14 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；149.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；156.68 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；155.49 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Boiling point
- 374.4 °C · 374.4°C (rough estimate)
- Density
- 1.2295 · 1.2295 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- DMSO (Slightly)
- pka
- 8.82 · 8.82±0.43(Predicted)
- form
- Solid
- color
- Light Yellow to Yellow
- FDA UNII
- 3 K83YKD · WEN3K83YKD
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
Applications
UsesTodralazine hemi-oxolate salt is an antihypertensive agent for research use. Vasodilator.
Suppliers9 total
MedChemexpress LLC021-58955995 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
Musechem+1-800-259-7612 · [email protected]
上海与昂生物科技有限公司021-58111628 15800915896 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
天津凯芾医药科技有限公司18081075745 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Additional notes
DefinitionChEBI: N-(1-phthalazinylamino)carbamic acid ethyl ester is a member of phthalazines.
Related reactions
1 records
Linked notes
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