Methyl 6-amino-1,3-benzodioxole-5-carboxylate

HCID 290838
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Basic information

CAS
40680-63-5
Standard SMILES
COC(=O)c1cc2c(cc1N)OCO2
InChIKey
DXWUYJUHIZEMFP-UHFFFAOYSA-N
Molecular formula
C9H9NO4
Average molar mass
195.17 g/mol
Monoisotopic mass
195.05315777

Names & identifiers

Preferred name
Methyl 6-amino-1,3-benzodioxole-5-carboxylate
IUPAC
methyl 6-amino-1,3-benzodioxole-5-carboxylate
English name
1,3-Benzodioxole-5-carboxylicacid, 6-amino-, methyl ester
Molecular formula
C9H9NO4
Molecular weight
195.17206

Names & synonyms

40680-63-5methyl 6-amino-2H-1,3-benzodioxole-5-carboxylateMethyl 6-amino-1,3-benzodioxole-5-carboxylatemethyl 6-aminobenzo[d][1,3]dioxole-5-carboxylatemethyl 6-amino-1,3-dioxaindane-5-carboxylateMFCD008355936-Amino-benzo[1,3]dioxole-5-carboxylic acid methyl esterNSC155253methyl 6-aminopiperonylateOprea1_332900SCHEMBL5666716SCHEMBL31324803
Show more names
1,3-Benzodioxole-5-carboxylicacid, 6-amino-, methyl ester
DTXSID30961059QBA68063SBB091838AKOS006271441NSC-155253SY159530methyl 2-amino-4,5-methylenedioxybenzoatemethyl 3,4-methylenedioxy-6-aminobenzoate

Database identifiers

CAS
40680-63-5
PubChem CID
290838
DTXSID
DTXSID30961059

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
70.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
14

Physicochemical properties

Melting point
108 °C · 108 °C(Solv: water (7732-18-5))
Boiling point
337.1 · 337.1±42.0 °C(Predicted)
Density
1.386 · 1.386±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C, protect from light
pka
2.68 · 2.68±0.20(Predicted)
Appearance
Light yellow to brown Solid

Chemistry & industry

Upstream & downstream products

Suppliers9 total

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
苏州施亚生物科技有限公司17715136450 · [email protected]
Shanxi Tihondan Pharmaceutical Technology Co., Ltd+8618235132063 · [email protected]
苏州键合化学试剂有限公司0512-69561983 13914027025 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]

Related reactions

7 records
New reaction record

Compound notes

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