Basic information
- Standard SMILES
Nc1noc2ncccc12- InChIKey
NIHLEQFZWNKMEY-UHFFFAOYSA-N- Molecular formula
- C6H5N3O
- Average molar mass
- 135.12 g/mol
- Monoisotopic mass
- 135.04326178
Names & identifiers
- Preferred name
- [1,2]Oxazolo[5,4-b]pyridin-3-amine
- IUPAC
- [1,2]oxazolo[5,4-b]pyridin-3-amine
- English name
- ISOXAZOLO[5,4-B]PYRIDIN-3-YLAMINE
- Molecular formula
- C6H5N3O
- Molecular weight
- 135.12
Names & synonyms
[1,2]oxazolo[5,4-b]pyridin-3-amine(1,2)oxazolo(5,4-b)pyridin-3-amineRefChem:391190862-831-2isoxazolo[5,4-b]pyridin-3-amine92914-74-4isoxazolo[5,4-b]pyridin-3-ylamineMFCD04117798SCHEMBL1724585US10888567, Compound 2BDBM477106STK506283
Show more names
3-isoxazolo[5,4-b]pyridinamine3-aminoisoxazolo[5,4-b]pyridineIsoxazolo[5,4-b]pyridin-3-amine, CAS 92914-74-4isoxazolo[5,4-b]pyridin-3-amine(SALTDATA: FREE)
F2135-0802AKOS000275386CS-0068043EN300-885462X-0710[1,2]oxazolo[BB 0218932CHEMBL6001178
Database identifiers
- CAS
92914-74-4- PubChem CID
- 2763697
- DTXSID
DTXSID20377105- ChEMBL
CHEMBL6001178- EC Number
- 862-831-2
- Nikkaji
- J3.616.352F
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- Melting point
- 212 · 212-214°C
- Boiling point
- 336.6 · 336.6±22.0 °C(Predicted)
- Density
- 1.421 · 1.421±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.04 · 3.04±0.50(Predicted)
- color
- Light Yellow to Light Orange
- InChI
- 1S/C6H5N3O/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H2,7,9)
- InChIKey
- NIHLEQFZWNKMEY-UHFFFAOYSA-N
- SMILES
- NC1=NOC2=C1C=CC=N2
- UNSPSC Code
- 12352116 · 12352116
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P310-P305+P351+P338-P337+P313
- Hazard Codes
- T
- Risk Statements
- 36 · 36/37/38-36-25
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 2934999090 · 2934999090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (33.3%)
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2934999090
- risk_code
- 36/37/38-36-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H319
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P310-P305+P351+P338-P337+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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