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Sigma-Aldrich

Isoquinoline-1-carboxylic acid

99%

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Empirical Formula (Hill Notation):
C10H7NO2
CAS Number:
486-73-7
Molecular Weight:
173.17
Beilstein:
129177
EC Number:
207-639-6
MDL number:
MFCD00006901
PubChem Substance ID:
24848839
NACRES:
NA.22

Quality Level

100

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

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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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