chempirical

Mitiglinide calcium hydrate

C38H52CaN2O8CAS 207844-01-7704.92 g/mol

Open in Covalent MOL file
NOOO−NOOO−H2OH2OCa2+
AmideCarboxylic acid

Properties

Molecular formula
C38H52CaN2O8
Molar mass
704.92 g/mol
Exact mass
704.3350 Da
logP
1.24Crippen estimate
Polar surface area
183.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
10
Stereocentres
R, S, S, R, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 6 ECHA notifiers. Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
207844-01-7
SMILES
C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2]
InChIKey
QEVLNUAVAONTEW-UZYHXJQGSA-L
InChI
InChI=1S/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/p-2/t2*15-,16+,17-;;;/m00.../s1

Weigh it out

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

Names and synonyms

1 names
  • Mitiglinide calcium dihydrate

Work with Mitiglinide calcium hydrate

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.

Mitiglinide calcium145525-41-3Anhydrous

Similar compounds

2-Benzylcyclohexanone946-33-840 % similar 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid5733-86-838 % similar 2-Benzylcyclopentanone2867-63-238 % similar Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate51535-00-336 % similar Fenoprofen calcium salt dihydrate53746-45-532 % similar Calcium 2-ethylhexanoate136-51-632 % similar Loxoprofen sodium80382-23-632 % similar Benzylsuccinic acid36092-42-931 % similar

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

Elsewhere

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