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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1455358-16-3, (6s)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid, Starbld0048648, Schembl15280575, Sncfrkkjqvcwmn-ibgzpjmesa-n, (6s)-1'-tert-butyl-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid
    Molecular Formula
    C19H19N3O3
    Molecular Weight
    337.4  g/mol
    InChI Key
    SNCFRKKJQVCWMN-IBGZPJMESA-N
    CAS 1455358-16-3
    1 2D Structure

    CAS 1455358-16-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C19H19N3O3/c1-18(2,3)22-15-13(5-4-6-20-15)19(17(22)25)8-11-7-12(16(23)24)10-21-14(11)9-19/h4-7,10H,8-9H2,1-3H3,(H,23,24)/t19-/m0/s1
    2.1.3 InChI Key
    SNCFRKKJQVCWMN-IBGZPJMESA-N
    2.1.4 Canonical SMILES
    CC(C)(C)N1C2=C(C=CC=N2)C3(C1=O)CC4=C(C3)N=CC(=C4)C(=O)O
    2.1.5 Isomeric SMILES
    CC(C)(C)N1C2=C(C=CC=N2)[C@]3(C1=O)CC4=C(C3)N=CC(=C4)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1455358-16-3

    2. (6s)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic Acid

    3. Starbld0048648

    4. Schembl15280575

    5. Sncfrkkjqvcwmn-ibgzpjmesa-n

    6. (6s)-1'-tert-butyl-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic Acid

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 337.4 g/mol
    Molecular Formula C19H19N3O3
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area83.4
    Heavy Atom Count25
    Formal Charge0
    Complexity587
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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    SUPPLIERS

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    01

    Hebi Xinhe Pharmaceutical

    (S)-1'-(tert-Butyl)-2'-oxo-1',2',5,7-tetrahydrospi...
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    Hebi Xinhe Pharmaceutical

    China
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    (S)-1'-(tert-Butyl)-2'-oxo-1',2',5,7-tetrahydrospi...

    CAS Number : CAS-1455358-16-3

    End Use API :

    End Use API : Atogepant, Ubrogepant

    About the Company : Hebi Xinhe Pharmaceutical Co., Ltd. is a subsidiary of Tianjin Zhennuo Pharmaceutical Group Co., Ltd., with a registered capital of CNY 100 million. Located in Jijiashan Industrial Park...

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    02

    Porton Pharma Solutions

    (6S)-2'-oxo-1',2',5,7- tetrahydrospiro[cyclopenta[...
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    Porton Pharma Solutions

    China
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    (6S)-2'-oxo-1',2',5,7- tetrahydrospiro[cyclopenta[...

    CAS Number : 1455358-16-3

    End Use API :

    End Use API : Ubrogepant

    About the Company : Porton Pharma Solutions Ltd. was founded in 2005, & the company's stock was successfully listed in Shenzhen Stock Exchange in 2014. Our R&D, manufacturing & operation facilities are loc...

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