chempirical

3-Bromo-1-adamantanecarboxylic acid

C11H15BrO2CAS 21816-08-0259.14 g/mol

Open in Covalent MOL file
OHOBr
Alkyl halideCarboxylic acid

Properties

Molecular formula
C11H15BrO2
Molar mass
259.14 g/mol
Exact mass
258.0255 Da
Melting point
146.5 °C
logP
2.80Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
21816-08-0
SMILES
O=C(O)C12CC3CC(CC(Br)(C3)C1)C2
InChIKey
DJUDQBVINJIMFO-UHFFFAOYSA-N
InChI
InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)

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

Names and synonyms

7 names
  • Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-bromo-
  • 1-Adamantanecarboxylic acid, 3-bromo-
  • 3-Bromotricyclo[3.3.1.13,7]decane-1-carboxylic acid
  • 1-Bromo-3-carboxyadamantane
  • 1-Bromoadamantane-3-carboxylic acid
  • 3-Bromo-1-carboxyadamantane
  • 3-Bromoadamantan-1-carboxylic acid

Work with 3-Bromo-1-adamantanecarboxylic 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 acid39269-10-872 % similar 3-Chlorotricyclo[3.3.1.13,7]decane-1-carboxylic acid34859-74-060 % similar 1-Adamantanecarboxylic acid828-51-360 % similar 1,3,5,7-Adamantanetetracarboxylic acid100884-80-843 % similar Hexahydro-2,5-methanopentalene-3A(1H)-carboxylic acid16200-53-642 % similar 1-Bromoadamantane768-90-140 % similar 2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid709031-28-738 % similar 1,3-Adamantanediacetic acid17768-28-437 % similar

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

Elsewhere

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