Cyclopropanamine,2-(3,4-difluorophenyl)-(1R,2S) -(2R,3R)-2,3-dihydroxybutanedioate (1:1)

C₁₃H₁₅F₂NO₆CAS 220352-39-6319.26 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₃H₁₅F₂NO₆
Molar mass: 319.26 g/mol
Exact mass: 319.0867 Da
logP: -0.34Crippen estimate
Polar surface area: 141.1 Å²
H-bond donors / acceptors: 5 / 5
Rotatable bonds: 4
Stereocentres: S, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

220352-39-6

SMILES

C1[C@H]([C@@H]1N)C2=CC(=C(C=C2)F)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

InChIKey

FXPRRXBPZROCLZ-ABXGAMCJSA-N

InChI

InChI=1S/C9H9F2N.C4H6O6/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;5-1(3(7)8)2(6)4(9)10/h1-3,6,9H,4,12H2;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9+;1-,2-/m01/s1

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Names and synonyms

1 names

(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (2R,3R)-2,3-Dihydroxysuccinate

Work with Cyclopropanamine,2-(3,4-difluorophenyl)-(1R,2S) -(2R,3R)-2,3-dihydroxybutanedioate (1:1)

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.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine220352-38-5Free base Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt Potassium tartrate921-53-9Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt Choline bitartrate87-67-2Salt

Similar compounds

(1R,2R)-2-(3,4-Difluorophenyl)cyclopropanecarboxylic acid220352-36-361 % similar 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-855 % similar 3,4-Difluoro-L-phenylalanine31105-90-547 % similar Dl-3,4-difluorophenylalanine32133-36-147 % similar (1R,2R)-2-(3,4-Difluorophenyl)cyclopropane-1-carboxamide1006376-62-045 % similar 3-Amino-2-hydroxy-4-phenylbutanoic acid59554-14-243 % similar (S)-4-Fluorophenylglycine19883-57-940 % similar (1)-4-Fluorophenylglycine7292-73-140 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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