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Basic information
- CAS
154016-49-6- Standard SMILES
CC(C)c1cc(CN)no1- InChIKey
MSEXFKQRZBKWIM-UHFFFAOYSA-N- Molecular formula
- C7H12N2O
- Average molar mass
- 140.18 g/mol
- Monoisotopic mass
- 140.094963
Names & identifiers
- Preferred name
- 5-(1-Methylethyl)-3-isoxazolemethanamine
- IUPAC
- (5-propan-2-yl-1,2-oxazol-3-yl)methanamine
- English name
- 1-(5-isopropylisoxazol-3-yl)methanamine
- Molecular formula
- C7H12N2O
- Molecular weight
- 140.18
Names & synonyms
154016-49-65-(1-methylethyl)-3-isoxazolemethanamineRefChem:299256(5-Isopropylisoxazol-3-yl)methanamine1-(5-Isopropyl-3-isoxazolyl)methanamine1-(5-isopropylisoxazol-3-yl)MethanaMine(5-propan-2-yl-1,2-oxazol-3-yl)methanamineMFCD110539963-Isoxazolemethanamine, 5-(1-methylethyl)-SCHEMBL440363DTXSID10651027MSEXFKQRZBKWIM-UHFFFAOYSA-N
Show more names
(5-Isopropylisoxazol-3-yl)[(5-isopropylisoxazol-3-yl)methyl]amine hydrochlorideC-(5-Isopropylisoxazol-3-yl)-methylaminehydrochloride1-(5-isopropyl-3-isoxazolyl)methanamine(SALTDATA: FREE)(5-propan-2-yl-1,2-oxazol-3-yl)methanamine:hydrochloride
SBB026766AKOS005168669BS-36750DA-18423[5-(methylethyl)isoxazol-3-yl]methylamineCS-0273815[5-(propan-2-yl)-1,2-oxazol-3-yl]methanamineEN300-1154389
Database identifiers
- CAS
154016-49-6- PubChem CID
- 28065151
- DTXSID
DTXSID10651027
Properties
Computed structural propertiesFilling in
- XLogP
- 0.4
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 106
Physicochemical properties
- Boiling point
- 233.1 · 233.1±25.0 °C(Predicted)
- Density
- 1.034 · 1.034±0.06 g/cm3(Predicted)
- pka
- 7.44 · 7.44±0.29(Predicted)
- form
- solid
- InChI
- 1S/C7H12N2O/c1-5(2)7-3-6(4-8)9-10-7/h3,5H,4,8H2,1-2H3
- InChIKey
- MSEXFKQRZBKWIM-UHFFFAOYSA-N
- SMILES
- NCC1=NOC(C(C)C)=C1
- UNSPSC Code
- 12352116 · 12352116
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Suppliers5 total
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
11 records
Compound notes
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