Thiophen-3-amine oxalate

C₆H₇NO₄SCAS 861965-63-1189.19 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₆H₇NO₄S
Molar mass: 189.19 g/mol
Exact mass: 189.0096 Da
logP: 0.49Crippen estimate
Polar surface area: 100.6 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

861965-63-1

SMILES

C1=CSC=C1N.C(=O)(C(=O)O)O

InChIKey

XBLAYFVCUPTTOI-UHFFFAOYSA-N

InChI

InChI=1S/C4H5NS.C2H2O4/c5-4-1-2-6-3-4;3-1(4)2(5)6/h1-3H,5H2;(H,3,4)(H,5,6)

Weigh it out

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

Work with Thiophen-3-amine oxalate

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.

Ethanedioic acid hydrate (1:2)6153-56-6Hydrate Oxalic acid144-62-7Free acid Thiophen-3-amine17721-06-1Free base Ferric ammonium oxalate14221-47-7Salt Copper oxalate814-91-5Salt Iron(II) oxalate516-03-0Salt Silver oxalate533-51-7Salt Potassium hydrogenoxalate127-95-7Salt Tin(II) oxalate814-94-8Salt Sodium oxalate62-76-0Salt Lead(II) oxalate814-93-7Salt Barium oxalate516-02-9Salt

Similar compounds

3-Thiophenecarboxylic acid88-13-142 % similar 2-((4-Aminophenyl)amino)-2-oxoacetic acid103-92-442 % similar Thiophene-3-acetic acid6964-21-240 % similar (αR)-α-Amino-3-thiopheneacetic acid1194-86-139 % similar 3-Thiophenemalonic acid21080-92-239 % similar 3-(3-Thienyl)acrylic acid1195-52-437 % similar (R)-2-Amino-3-(thiophen-3-yl)propanoic acid152612-26-537 % similar (βS)-β-Amino-3-thiophenebutanoic acid270262-99-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Amino-4-hydroxybenzenesulfonic acid98-37-3

Elsewhere

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