Isoquinoline-1-carboxylic acid

HCID 68092CAS 486-73-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1nccc2ccccc12
InChIKey
XAAKCCMYRKZRAK-UHFFFAOYSA-N
Molecular formula
C10H7NO2
Average molar mass
173.17 g/mol
Monoisotopic mass
173.04767846

Names & identifiers

Preferred name
Isoquinoline-1-carboxylic acid
IUPAC
isoquinoline-1-carboxylic acid
English name
Isoquinoline-1-carboxylic acid
Molecular formula
C10H7NO2
Molecular weight
173.17

Names & synonyms

Isoquinoline-1-carboxylic acid486-73-71-Isoquinolinecarboxylic acidEINECS 207-639-6DTXSID60197566AI3-61946XAAKCCMYRKZRAK-UHFFFAOYSA-NSC 218351RefChem:792306DTXCID20120057207-639-6InChI=1/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
Show more names
TRIMETHOXYBORANErimethoxyboronMETHYL BORATE-11BIsoquinaldic acid.BORON TRIMETHOXIDERARECHEM AL BO 1345ISOquinoline carboxylic acidIsoquinoline-1-carboxylicaci
isoquinolinecarboxylic acid1-CarboxyisoquinolineMFCD00006901Isoquinaldic acidB8AHM99SW2isoquinoline-1carboxylic acidSCHEMBL287165STR06344

Database identifiers

CAS
486-73-7
PubChem CID
68092
DTXSID
DTXSID60197566
ChEMBL
CHEMBL1650606
UNII
B8AHM99SW2
EC Number
207-639-6
Nikkaji
J182.231D

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
50.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
13

Experimental & physicochemical properties

LogP-0.53

Physicochemical properties

Melting point
164 °C · 164 °C (dec.)(lit.)
Boiling point
68 · 68-69 °C(lit.)
Density
0.932 g/mL · 0.932 g/mL at 20 °C(lit.)
vapor density
3.59 · 3.59 (vs air)
refractive index
20 · n20/D 1.358(lit.)
Flash point
8 °F · 8 °F

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F
21
PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
rtecs
ED5600000
ridadr
UN 2416 3/PG 2
hs_code
29334990

Chemistry & industry

Applications

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

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

71 records
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Linked notes

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