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1373116-05-2

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1373116-05-2 Structure

1373116-05-2 Structure
IdentificationBack Directory
[Name]

(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
[CAS]

1373116-05-2
[Synonyms]

Rimegepant Impurity 12
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
[EINECS(EC#)]

879-204-4
[Molecular Formula]

C16H16F2N2O
[MDL Number]

MFCD34184509
[MOL File]

1373116-05-2.mol
[Molecular Weight]

290.31
Chemical PropertiesBack Directory
[Boiling point ]

418.7±45.0 °C(Predicted)
[density ]

1.293±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C, protect from light
[pka]

13.22±0.60(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C16H16F2N2O/c17-12-5-1-3-9(14(12)18)10-6-7-13(21)16-11(15(10)19)4-2-8-20-16/h1-5,8,10,13,15,21H,6-7,19H2/t10-,13+,15-/m0/s1
[InChIKey]

LZGRTPPTGDJDKZ-ZBINZKHDSA-N
[SMILES]

C12[C@H](O)CC[C@@H](C3=CC=CC(F)=C3F)[C@H](N)C1=CC=CN=2
Spectrum DetailBack Directory
[Spectrum Detail]

(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol(1373116-05-2)1HNMR
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol(1373116-05-2)13CNMR
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