3-Isoquinolinecarboxylic acid hydrate

HCID 2736704

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 203626-75-9
Standard SMILES: O.O=C(O)c1cc2ccccc2cn1
InChIKey: IXFLTVWYYQIVRB-UHFFFAOYSA-N
Molecular formula: C10H9NO3
Average molar mass: 191.18 g/mol
Monoisotopic mass: 191.05824315

Names & identifiers

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

Names & synonyms

3-Isoquinolinecarboxylic acid hydrateIsoquinoline-3-carboxylic acid monohydrateRefChem:502872622-004-7678-560-6Isoquinoline-3-carboxylic Acid Hydrate203626-75-9MFCD00167216isoquinoline-3-carboxylic acid;hydrate3-Isoquinolinecarboxylic acid, hydrate3-Isoquinolinecarboxylic acid, hydrate (1:1)Isoquinoline-3-carboxylic acid hydrate(1:x)

Show more names

AKOS BB-8838CAS:203626-75-9RARECHEM AL BO 13203-Isoquinolinecarboxylic acid1-hydroxyisoquinoline-3-carboxylic acidIsoquinoline-3-carboxylic acid hydrate 97%Isoquinoline-3-carboxylicAcidMonohydrate>Isoquinoline-3-carboxylic acid hydrate ,99%3-ISOQUINOLINECARBOXYLIC ACID HYDRATE, 9 9%Isoquinoline-3-carboxylicacidmonohydrate97%

SCHEMBL12013203-IsoquinolinecarboxylicAcidHydrateisoquinoline 3-carboxylic acid hydrate3-Isoquinolinecarboxylic acid hydrate, 99%F2191-00153-Isoquinolinecarboxylic acid hydrate (1:1)A814490orb3031588

Database identifiers

CAS: 203626-75-9、207399-25-5
PubChem CID: 2736704
DTXSID: DTXSID60371541
EC Number: 622-004-7、678-560-6

Properties

Computed structural properties

Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 166 · 166-168 °C(lit.)
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Light yellow to Light orange
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: C12C=CC=CC1=CN=C(C(=O)O)C=2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29334900 · 29334900

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Safety data

wgk: 3
hs_code: 29334900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P