Basic information
- Standard SMILES
c1cc2[nH]ccc2cn1- InChIKey
SRSKXJVMVSSSHB-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.05309819
Overview
structure in first source
Names & identifiers
- Preferred name
- 5-Azaindole
- IUPAC
- 1H-pyrrolo[3,2-c]pyridine
- English name
- 5-Azaindole
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
5-AZAINDOLERefChem:439267676-348-8271-34-11H-pyrrolo[3,2-c]pyridine1,5-DiazaindeneMFCD009559361H-Pyrrolo(3,2-c)pyridineBRN 0109684pyrrolo[3,2-c]pyridine271-32-91H-Pyrrolo [3,2-c]pyridine
Show more names
SW-3SWF-3HARMYRINE5-Aza-1H-indole1,6-DIAZAINDENE5-AZAINDOLE 98%5-Azaindole ,98%
5-23-06-00304 (Beilstein Handbook Reference)AC-860HY-W002711EN300-67413A-94903,7-Dideazapurine5-aza-indoleBCP27104
Database identifiers
- CAS
271-34-1- PubChem CID
- 9220
- DTXSID
DTXSID80181563- ChEMBL
CHEMBL5192772- EC Number
- 676-348-8
- Nikkaji
- J2.252.651K、J49.677D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 104.6 · 104.6-108.4°C
- Boiling point
- 132 °C/0.2mmHg · 132°C/0.2mmHg(lit.)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- RTECS
- 8725000 · UY8725000
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- powder to crystal
- pka
- 15.2 · 15.20±0.30(Predicted)
- color
- White to Light yellow
- Water Solubility
- Hardly soluble in water. Soluble in methanol and chloroform.
- λmax
- 264 nm · 264nm(H2O)(lit.)
- InChI
- InChI=1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H
- InChIKey
- SRSKXJVMVSSSHB-UHFFFAOYSA-N
- SMILES
- C1=NC=CC2NC=CC1=2
- CAS DataBase Reference
- 271 · 271-34-1(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-41-37/38-22
- Safety Statements
- 26 · 26-36/37/39-39
- Hazard Note
- Irritant
- HS Code
- 29339980 · 29339980
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (14.3%)
Safety data
- hs_code
- 29339980
- risk_code
- 36/37/38-41-37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses5-Azaindole is a factor VIIa inhibitor. Also useful intermediate for pharmaceutical application.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
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Related reactions
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