chempirical

3-Amino-3-benzo[1,3]dioxol-5-yl-propionic acid

C10H11NO4CAS 72071-75-1209.20 g/mol

Open in Covalent MOL file
OOOOHNH2
AcetalCarboxylic acidEtherPrimary amine

Properties

Molecular formula
C10H11NO4
Molar mass
209.20 g/mol
Exact mass
209.0688 Da
logP
0.89Crippen estimate
Polar surface area
81.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Hazards

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

Identifiers

CAS number
72071-75-1
SMILES
C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)N
InChIKey
DJWMFJZOSZPAHI-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7H,4-5,11H2,(H,12,13)

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Work with 3-Amino-3-benzo[1,3]dioxol-5-yl-propionic acid

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

Similar compounds

3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34840-85-269 % similar 3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34841-09-369 % similar 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-858 % similar 3′,4′-Methylenedioxymandelic acid27738-46-156 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-955 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-855 % similar DL-β-Phenylalanine614-19-755 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-355 % similar

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

Same formula

2,3-Dimethyl 5-methyl-2,3-pyridinedicarboxylate112110-16-4 N-Phenyliminodiacetic acid1137-73-1 Benzyloxycarbonylglycine1138-80-3 Alpha-Methyl-4-carboxyphenylglycine146669-29-6 2-(4-Formyl-2-methoxyphenoxy)acetamide186685-89-2 2,4-Dimethoxy-omega-nitrostyrene1891-10-7 Dimethyl 3-aminobenzene-1,2-dicarboxylate34529-06-1 2,5-Dimethoxy-beta-nitrostyrene40276-11-7

Elsewhere

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