Basic information
- CAS
21434-91-3- Standard SMILES
COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC- InChIKey
MPTXLVRHYGBOQY-UHFFFAOYSA-N- Molecular formula
- C16H23NO6
- Average molar mass
- 325.36 g/mol
- Monoisotopic mass
- 325.15253745
Overview
Capobenic acid is a member of benzamides.
Names & identifiers
- Preferred name
- Capobenic Acid
- IUPAC
- 6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
- English name
- Capobenic acid
- Molecular formula
- C16H23NO6
- Molecular weight
- 325.36
Names & synonyms
CAPOBENIC ACID21434-91-3Acido capobenicoAcide capobeniqueDTXSID3045695Acidum capobenicumNSC-230936NSC-7591263R77T835TADTXCID1025695RefChem:1080763244-387-6
Show more names
C-TreATBACCapobenicCompound 1286-0264Capobenic acid USP/EP/BP3,4,5-trimethoxybenzoly-aminocaproic acid6-(3,4,5-Trimethoxybenzoylamino)hexanoic acid
Trifartine6-(3,4,5-Trimethoxybenzamido)hexanoic acid6-[(3,4,5-Trimethoxybenzoyl)amino]hexanoic acidMLS000029754C-3NCGC00027960-02SMR0000010156-(3,4,5-Trimethoxy-benzoylamino)-hexanoic acid
Database identifiers
- CAS
21434-91-3- PubChem CID
- 30627
- DTXSID
DTXSID3045695- ChEMBL
CHEMBL1418182- ChEBI
CHEBI:135388- UNII
- 3R77T835TA
- EC Number
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 94.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 362
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section176.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 121 · 121-123°
- Boiling point
- 472.8 · 472.8±45.0 °C(Predicted)
- Density
- 1.166 · 1.166±0.06 g/cm3(Predicted)
- pka
- 4.74 · 4.74±0.10(Predicted)
- FDA UNII
- 3 R77T835TA · 3R77T835TA
- Toxicity
- 50 i.p · LD50 i.p. in rats: 2.5 g/kg (Garzia, 1971)
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]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Toxicity
- LD50 i.p. in rats: 2.5 g/kg (Garzia, 1971)
Chemistry & industry
Applications
UsesCardiac depressant (anti-arrhythmic).
Upstream & downstream products
Upstream raw materials
Suppliers8 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
韶关市启程生物科技有限公司18122215013 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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