Basic information
- CAS
1450754-37-6- Standard SMILES
C#CCCC1(CCC(=O)O)N=N1- InChIKey
JRNSKSYASHYNCM-UHFFFAOYSA-N- Molecular formula
- C8H10N2O2
- Average molar mass
- 166.18 g/mol
- Monoisotopic mass
- 166.07422757
Names & identifiers
- Preferred name
- 3-[3-(but-3-yn-1-yl)-3H-diazirin-3-yl]propanoic acid
- IUPAC
- 3-(3-but-3-ynyldiazirin-3-yl)propanoic acid
- English name
- 3-(3-(But-3-yn-1-yl)-3H-diazirin-3-yl)propanoic acid
- Molecular formula
- C8H10N2O2
- Molecular weight
- 166.18
Names & synonyms
1450754-37-63-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)propanoic acid3-[3-(but-3-yn-1-yl)-3H-diazirin-3-yl]propanoic acidRefChem:491625817-943-63-(3-Butyn-1-yl)-3H-diazirine-3-propanoic acidCarboxyl diazirine alkyneMFCD314339973-(3-but-3-ynyldiazirin-3-yl)propanoic acid3-[3-(3-Butyn-1-yl)-3H-diazirin-3-yl]propanoic AcidSCHEMBL20399962AIC75437
Show more names
3-(3-(BUT-3-YN-1-YL)-3H-DIAZIRIN-3-YL)Pr-DiAz-COOHAlkyne-Diazirine-COOH3H-Diazirine-3-propanoic acid, 3-(3-butyn-1-yl)-3-?(3-?(But-?3-?yn-?1-?yl)?-?3H-?diazirin-?3-?yl)?
EX-A6817TYD-00786AKOS037648829HY-W074785EBC-6702080BS-15751SY247076DB-122361
Database identifiers
- CAS
1450754-37-6- PubChem CID
- 124707366
- EC Number
- 817-943-6
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 62 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Boiling point
- 287.2 · 287.2±36.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- pka
- 4.55 · 4.55±0.10(Predicted)
- form
- Solid-Liquid Mixture
- color
- Off-white to light yellow
- InChI
- InChI=1S/C8H10N2O2/c1-2-3-5-8(9-10-8)6-4-7(11)12/h1H,3-6H2,(H,11,12)
- InChIKey
- JRNSKSYASHYNCM-UHFFFAOYSA-N
- SMILES
- N1C(CCC#C)(CCC(O)=O)N=1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 242 · H242
- Precautionary statements
- 210 · P210-P234-P235-P240-P370+P378-P403
- WGK Germany
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
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Danger
H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, 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.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (66.7%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- Storage Class
- 5.2 - Organic peroxides and self-reacting hazardous materials
- Hazard statements
- H242
- Hazard Classifications
- Self-react. C
- Precautionary statements
- P210-P234-P235-P240-P370+P378-P403
Chemistry & industry
Applications
UsesUsed for chemical probe synthesis, this trifunctional building block contains a light-activated diazirine, alkyne tag, and carboxylic acid synthetic handle. When appended to a ligand or pharmacophore through its acid linker, this building block allows for UV light-induced covalent modification of a biological target with potential for downstream applications via the alkyne tag. Use alone or in parallel with other multi-functional building blocks to discover the optimal probe for your chemical biology experiments.
Suppliers91 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
泰州葛林美克医药科技有限公司15366892466 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
天津艾诺医药科技有限公司13269213627 · [email protected]
西安华瑞致远生物科技有限公司18112972000 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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