3-Hydroxyadamantane-1-carboxylic acid

C₁₁H₁₆O₃CAS 42711-75-1196.25 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₁H₁₆O₃
Molar mass: 196.25 g/mol
Exact mass: 196.1099 Da
logP: 1.40Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed83% of notifiers
H315 Causes skin irritation17% of notifiers
H319 Causes serious eye irritation17% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

42711-75-1

SMILES

C1C2CC3(CC1CC(C2)(C3)O)C(=O)O

InChIKey

CJJMAWPEZKYJAP-UHFFFAOYSA-N

InChI

InChI=1S/C11H16O3/c12-9(13)10-2-7-1-8(3-10)5-11(14,4-7)6-10/h7-8,14H,1-6H2,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

3-Hydroxy-1-adamantane carboxylic acid

Work with 3-Hydroxyadamantane-1-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

1,3-Adamantanedicarboxylic acid39269-10-875 % similar 2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid709031-28-763 % similar 1-Adamantanecarboxylic acid828-51-362 % similar 3-Bromoadamantane-1-carboxylic acid21816-08-062 % similar 3-Chloroadamantane-1-carboxylic acid34859-74-062 % similar 1,3-Dihydroxyadamantane5001-18-354 % similar 2-(3-Hydroxyadamantan-1-yl)acetic acid17768-36-451 % similar 3,5-Dimethyladamantane-1-carboxylic acid14670-94-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[2-(Benzyloxy)ethoxy]ethan-1-ol2050-25-1

Elsewhere

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