Basic information
- CAS
1169-60-4- Standard SMILES
COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(OC)cccc13)OCO2- InChIKey
RZUABJWVTLHGHJ-UHFFFAOYSA-N- Molecular formula
- C18H13NO7
- Average molar mass
- 355.3 g/mol
- Monoisotopic mass
- 355.06920175
Overview
Aristolochic acid I methyl ester has been reported in Aristolochia mollissima, Aristolochia kaempferi, and other organisms with data available.
Names & identifiers
- Preferred name
- Aristolochic acid I methyl ester
- IUPAC
- methyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
- English name
- aristolochic acid-I, methyl ester
- Molecular formula
- C18H13NO7
- Molecular weight
- 355.29832
Names & synonyms
Aristolochic acid I methyl esterMethyl aristolochate1169-60-4Aristolochic acid A methyl esteraristolochic acid-I, methyl estermethyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylateVQL974W6E6NSC-87404Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, methyl esterAristolochic acid, methyl esterCCRIS 2993NSC 87404
Show more names
BRN 0347502METHYL 8-METHOXY-6-NITRONAPHTHO(2,1-G)(1,3)BENZODIOXOLE-5-CARBOXYLATEUNII-VQL974W6E6CHEMBL1684823DTXSID30151574NSC87404methyl 8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylatePhenanthro[3,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-, methyl ester
Database identifiers
- CAS
1169-60-4- PubChem CID
- 96709
- DTXSID
DTXSID30151574- ChEMBL
CHEMBL1684823- UNII
- VQL974W6E6
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 564
Physicochemical properties
- FDA UNII
- 974 W6E6 · VQL974W6E6
- RIDADR
- 2811 · 2811
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 2811
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Suppliers1 total
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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