5-Isoquinolinesulfonic acid
Basic information
- CAS
27655-40-9- Standard SMILES
O=S(=O)(O)c1cccc2cnccc12- InChIKey
YFMJTLUPSMCTOQ-UHFFFAOYSA-N- Molecular formula
- C9H7NO3S
- Average molar mass
- 209.22 g/mol
- Monoisotopic mass
- 209.01466426
Names & identifiers
- Preferred name
- 5-Isoquinolinesulfonic acid
- IUPAC
- isoquinoline-5-sulfonic acid
- English name
- 5-Isoquinolinesulfonic acid
- Molecular formula
- C9H7NO3S
- Molecular weight
- 209.22
Names & synonyms
5-Isoquinolinesulfonic acid27655-40-9DTXSID7074903NSC 49176RefChem:102989DTXCID2037716YFMJTLUPSMCTOQ-UHFFFAOYSA-NIsoquinoline-5-sulfonic AcidMFCD00134089Fasudil Impurity 7isoquinoline-5-sulphonic acidFasudil impurity
Show more names
0.99Fasudil Impurity 35Isoquinoline-5-sulfo5-Sulphoisoquinoline-5- isoquinolineacidIsoquinoline-5-sulfonicIsoquinolinesulfonic acidisoquinoline-5-sulfonicaci
5-SulfoisoquinolineIsoquinoline-5-sulfonicAcidSCHEMBL117745SCHEMBL7482596SCHEMBL296964945-Isoquinolinesulfonic acid, 95%NSC49176NSC-49176
Database identifiers
- CAS
27655-40-9- PubChem CID
- 241599
- DTXSID
DTXSID7074903- EC Number
- 678-548-0
- Nikkaji
- J285.772C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Density
- 1.4048 · 1.4048 (rough estimate)
- refractive index
- 1.5364 · 1.5364 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- -0.98 · -0.98±0.40(Predicted)
- form
- Solid
- color
- White to Almost white
- InChI
- InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)
- InChIKey
- YFMJTLUPSMCTOQ-UHFFFAOYSA-N
- SMILES
- C1C2=C(C(S(O)(=O)=O)=CC=C2)C=CN=1
- CAS DataBase Reference
- 27655 · 27655-40-9(CAS DataBase Reference)
- EPA Substance Registry System
- 5 · 5-Isoquinolinesulfonic acid (27655-40-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H290 (33.3%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesMet. Corr. 1 (33.3%)
Safety data
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2585 8/PG 3
- hs_code
- 29334900
- risk_code
- 49-23-34-24-36/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- T,C,Xi
- hazard_note
- Toxic
- safety_code
- 53-26-27-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing Information5-Isoquinolinesulfonic acid: INACTIVE
Applications
Uses5-Isoquinolinesulfonic acid was used in the synthesis of conjugates of oligoarginine peptides.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
4 records
Compound notes
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