3-(Benzyloxy)-1-(2,3-dihydroxypropyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid

C₁₆H₁₇NO₆CAS 1206102-06-8319.31 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Ether

Properties

Molecular formula: C₁₆H₁₇NO₆
Molar mass: 319.31 g/mol
Exact mass: 319.1056 Da
logP: 0.48Crippen estimate
Polar surface area: 109.0 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 7

Identifiers

CAS number

1206102-06-8

SMILES

C1=CC=C(C=C1)COC2=C(N(C=CC2=O)CC(CO)O)C(=O)O

InChIKey

RTNJSNISZQOUJS-UHFFFAOYSA-N

InChI

InChI=1S/C16H17NO6/c18-9-12(19)8-17-7-6-13(20)15(14(17)16(21)22)23-10-11-4-2-1-3-5-11/h1-7,12,18-19H,8-10H2,(H,21,22)

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Names and synonyms

1 names

3-Benzyloxy-1-(2,3-dihydroxy-propyl)-4-oxo-1,4-dihydro-pyridine-2-carboxylic acid

Work with 3-(Benzyloxy)-1-(2,3-dihydroxypropyl)-4-oxo-1,4-dihydropyridine-2-carboxylic 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

Methyl 1-(2,3-dihydroxypropyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylate1206102-07-974 % similar 3-(Benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid119736-16-247 % similar 4-Benzyloxy-3,5-dimethylbenzoic acid97888-80-740 % similar 2-(Benzyloxy)benzoic acid14389-86-739 % similar 4-(Benzyloxy)benzoic acid1486-51-739 % similar 3-(Benzyloxy)-1,2-propanediol13071-59-538 % similar (-)-3-Benzyloxy-1,2-propanediol17325-85-838 % similar 3-(Benzyloxy)-1,2-propanediol4799-67-138 % similar

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

Elsewhere

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