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Key Documents

150134

Sigma-Aldrich

Isoquinoline-1-carboxylic acid

99%

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About This Item

Empirical Formula (Hill Notation):
C10H7NO2
CAS Number:
Molecular Weight:
173.17
Beilstein:
129177
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Assay

99%

mp

164 °C (dec.) (lit.)

SMILES string

OC(=O)c1nccc2ccccc12

InChI

1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)

InChI key

XAAKCCMYRKZRAK-UHFFFAOYSA-N

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Application

Isoquinoline-1-carboxylic acid was used in the preparation of 4-cyano-3-ethoxy-1-hydroxy-5,6,7,8-tetrahydroisoquinoline.

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Knoevenagel condensation of 2-carbethoxycyclohexanone and malononitrile: Synthesis of 4-cyano-3-ethoxy-1-hydroxy-5, 6, 7, 8-tetrahydroisoquinoline, an isomer of the abnormal product.
Kasturi TR and Sharma VK.
Tetrahedron, 31(6), 527-531 (1975)
Jennifer A Jacobsen et al.
Journal of medicinal chemistry, 54(2), 591-602 (2010-12-30)
Fragment-based lead design (FBLD) has been used to identify new metal-binding groups for metalloenzyme inhibitors. When screened at 1 mM, a chelator fragment library (CFL-1.1) of 96 compounds produced hit rates ranging from 29% to 43% for five matrix metalloproteases

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