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Basic information
- CAS
5035-82-5- Standard SMILES
COC(=O)c1cc(OC)c(OC)c(OC)c1N- InChIKey
UPVUQELOASQBMY-UHFFFAOYSA-N- Molecular formula
- C11H15NO5
- Average molar mass
- 241.24 g/mol
- Monoisotopic mass
- 241.09502258
Names & identifiers
- Preferred name
- Methyl 3,4,5-trimethoxyanthranilate
- IUPAC
- methyl 2-amino-3,4,5-trimethoxybenzoate
- English name
- Methyl 2-amino-3,4,5-trimethoxybenzoate
- Molecular formula
- C11H15NO5
- Molecular weight
- 241.24
Names & synonyms
5035-82-5Methyl 3,4,5-trimethoxyanthranilateBenzoic acid, 2-amino-3,4,5-trimethoxy-, methyl esterEINECS 225-728-8DTXSID70198408NSC 80816RefChem:814642DTXCID60120899225-728-8InChI=1/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4HMethyl 2-amino-3,4,5-trimethoxybenzoateMFCD00008426
Show more names
TIMTEC-BB SBB0008073,4,5-TRIMETHOXYANTHRANILIC ACID METHYL ESTERAnthranilic acid, 3,4,5-trimethoxy-, methyl ester
NSC80816Maybridge1_001467Oprea1_5053292-amino-3,4,5-trimethoxyBenzoic acid methyl esterMLS000035980SCHEMBL4734795SCHEMBL6380257CHEMBL1561823
Database identifiers
- CAS
5035-82-5- PubChem CID
- 78735
- DTXSID
DTXSID70198408- ChEMBL
CHEMBL1561823- EC Number
- 225-728-8
- Nikkaji
- J203.263E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 260
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 44 · 44-45 °C(lit.)
- Boiling point
- 127 · 127-140 °C0.1 mm Hg(lit.)
- Density
- 1.2611 · 1.2611 (rough estimate)
- refractive index
- 1.508 · 1.5080 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.62 · 2.62±0.10(Predicted)
- color
- White to Pale Red
- InChI
- 1S/C11H15NO5/c1-14-7-5-6(11(13)17-4)8(12)10(16-3)9(7)15-2/h5H,12H2,1-4H3
- InChIKey
- UPVUQELOASQBMY-UHFFFAOYSA-N
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 40 reports by companies from 3 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
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- 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
UsesMethyl 2-Amino-3,4,5-trimethoxybenzoate could be a constituent contributing to the aroma of green tea leaves.
UsesMethyl 3,4,5-trimethoxyanthranilate may be used in chemical synthesis.
Suppliers20 total
Aladdin Scientific[email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
武汉格莱菲医药科技有限公司18995639250 · [email protected]
山东辉璟生物医药科技有限公司15192151674 · [email protected]
Related reactions
9 records
Compound notes
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