1-(6-Amino-1,3-benzodioxol-5-yl)ethanone

C9H9NO3CAS 28657-75-2179.17 g/mol

Open in Covalent MOL file
OH2NOO
AcetalEtherKetonePrimary amine

Properties

Molecular formula
C9H9NO3
Molar mass
179.17 g/mol
Exact mass
179.0582 Da
Melting point
170–171 °C
logP
1.20Crippen estimate
Polar surface area
61.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
28657-75-2
SMILES
CC(=O)c1cc2c(cc1N)OCO2
InChIKey
DWTHYSZSRJOMSC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Ethanone, 1-(6-amino-1,3-benzodioxol-5-yl)-
  • Acetophenone, 2′-amino-4′,5′-(methylenedioxy)-
  • 4,5-(Methylenedioxy)-2-aminoacetophenone
  • 2-Amino-4,5-(methylenedioxy)acetophenone
  • 2′-Amino-4′,5′-methylenedioxyacetophenone
  • 6-Amino-3,4-methylenedioxyacetophenone
  • 5-Acetyl-6-amino-1,3-benzodioxolane
  • 1-(6-Amino-1,3-dioxaindan-5-yl)ethan-1-one
  • 1-(6-Amino-2H-1,3-benzodioxol-5-yl)ethan-1-one
  • 1-(6-Aminobenzo[d][1,3]dioxol-5-yl)ethanone
  • 1-(6-Amino-1,3-benzodioxol-5-yl)ethan-1-one

Work with 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-(6-Amino-1,3-benzodioxol-5-yl)ethan-1-one hydrochloride93983-01-8Salt

Similar compounds

2'-Amino-4',5'-dimethoxyacetophenone4101-30-869 % similar 1-[2-Amino-5-methoxy-4-(phenylmethoxy)phenyl]ethanone75665-73-560 % similar 5-Acetyl-1,3-benzodioxole3162-29-657 % similar 1-(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one59820-90-551 % similar 2'-Aminoacetophenone551-93-950 % similar 1-(2-Amino-4-methoxyphenyl)ethan-1-one42465-53-249 % similar 2-Amino-5-fluoroacetophenone2343-25-147 % similar 1-(2-Aminophenyl)ethan-1-one hydrochloride25384-14-946 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-1,3-Benzodioxol-5-ylacetamide13067-19-1 Methyl 2-acetylpyridine-4-carboxylate138715-82-9 (4-(Hydroxyimino)methyl)-2-methylbenzoic acid1437051-93-8 3-(4-Nitrophenyl)-2-propen-1-ol1504-63-8 3′-Nitropropiophenone17408-16-1 3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione21715-90-2 1-Methoxy-3-(2-nitrovinyl)benzene3179-09-7 1-Methoxy-4-(2-nitroethenyl)benzene3179-10-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook