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207399-25-5 molecular structure
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isoquinoline-3-carboxylic acid hydrate

ChemBase ID: 74138
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
n1cc2ccccc2cc1C(=O)O.O
Canonical SMILES:
OC(=O)c1ncc2c(c1)cccc2.O
InChI:
InChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
InChIKey:
IXFLTVWYYQIVRB-UHFFFAOYSA-N

Cite this record

CBID:74138 http://www.chembase.cn/molecule-74138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isoquinoline-3-carboxylic acid hydrate
IUPAC Traditional name
isoquinoline-3-carboxylic acid hydrate
Synonyms
3-Isoquinolinecarboxylic acid hydrate
Isoquinoline-3-carboxylic acid hydrate
Isoquinoline-3-carboxylic acid hydrate
Isoquinoline-3-carboxylic acid hydrate 97%
3-异喹啉甲酸 水合物
水合异喹啉-3-甲酸
CAS Number
207399-25-5
203626-75-9
EC Number
000-000-0
MDL Number
MFCD00167216
Beilstein Number
125548
PubChem SID
24860551
162039057
PubChem CID
2736704

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0540893  H Acceptors
H Donor LogD (pH = 5.5) 0.045088734 
LogD (pH = 7.4) -1.3172334  Log P 0.30144936 
Molar Refractivity 47.2355 cm3 Polarizability 19.272621 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-168 °C(lit.) expand Show data source
166-168°C expand Show data source
169-170°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C10H7NO2 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 338540 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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