Isoquinoline-3-carboxylic acid

HCID 124656CAS 6624-49-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cc2ccccc2cn1
InChIKey: KVMMIDQDXZOPAB-UHFFFAOYSA-N
Molecular formula: C10H7NO2
Average molar mass: 173.17 g/mol
Monoisotopic mass: 173.04767846

Overview

structure in first source

Names & identifiers

Preferred name: Isoquinoline-3-carboxylic acid
IUPAC: isoquinoline-3-carboxylic acid
English name: Isoquinoline-3-carboxylic acid
Molecular formula: C10H7NO2
Molecular weight: 173.17

Names & synonyms

Isoquinoline-3-carboxylic AcidDTXSID80919666RefChem:792310DTXCID60835092689-097-46624-49-33-Isoquinolinecarboxylic acid3-Carboxyisoquinoline3-Isoquinoline carboxylic acid3-Isoquinaldic acidMFCD00075137NSC-53385

Show more names

NSC 53385AKOS BB-8838RARECHEM AL BO 1320Isoquinoline-3-carboxylicaci3-ISOQUINOLINECARBOXYLIC ACID 98%Isoquinoline-3-carboxylic acid, 98%3-Isoquinolinecarboxylic acid (6CI,9CI)

NG3LB0ST2Pisoquinoline-3-caboxylic acidMLS002667594HMS3079A10AB02856SDCCGMLS-0065934.P001SY017966I0509

Database identifiers

CAS: 6624-49-3、91544-03-5
PubChem CID: 124656
DTXSID: DTXSID80919666
ChEMBL: CHEMBL1728638
UNII: NG3LB0ST2P
EC Number: 689-097-4
Nikkaji: J743.464B

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 166 · 166-167°C
Boiling point: 366.4 · 366.4±17.0 °C(Predicted)
Density: 1.339 · 1.339±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: 20 mg/ml; · DMF: 20 mg/ml; DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml; DMSO: 20 mg/ml; Ethanol: 5 mg/ml
form: A crystalline solid
pka: 1.2 · 1.20±0.30(Predicted)
color: Off-white to light yellow
InChI: InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChIKey: KVMMIDQDXZOPAB-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)C=C(C(O)=O)N=1
CAS DataBase Reference: 6624 · 6624-49-3(CAS DataBase Reference)
FDA UNII: 3 LB0ST2P · NG3LB0ST2P
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 26 · 26-37/39
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

hs_code: 2933499090
risk_code: 36/37/38-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280

Chemistry & industry

Applications

UsesIsoquinoline-3-carboxylic Acid is a reagent used in the synthesis of an anti-Trypanosoma agent, which acts as a minor groove binder affecting the biological activity.