Basic information
- CAS
2079-89-2- Standard SMILES
N#CCCN.N#CCCN.O=C(O)C=CC(=O)O- InChIKey
NYMXYZMHOZAPHQ-UHFFFAOYSA-N- Molecular formula
- C10H16N4O4
- Average molar mass
- 256.26 g/mol
- Monoisotopic mass
- 256.117155
Names & identifiers
- Preferred name
- Di-beta-aminopropionitrile fumarate; beta-Aminopropionitrile fumarate; beta-Ammoniumpropionitrile hemifumarate
- IUPAC
- bis(3-aminopropanenitrile);but-2-enedioic acid
- English name
- 3-Aminopropionitrile fumarate
- Molecular formula
- C7H10N2O4
- Molecular weight
- 186.17
Names & synonyms
3-aminopropanenitrile;but-2-enedioic acidDi-beta-aminopropionitrile fumarate; beta-Aminopropionitrile fumarate; beta-Ammoniumpropionitrile hemifumarates5340FA176349But-2-enedioic acid--3-aminopropanenitrile (1/2)B-aminopropionitrile monofumarateMGC105112β-AlaninenitrileTIMTEC-BB SBB0085473-Aminopionitrile Fumarate-AMINOPROPIONITRILE FUMARATENH2CH2CH2CN0.5(HO2CCH=CHCO2H)
Show more names
β-Aminopropionitrile fumarate3-Aminopropionitrile fumarate2-Cyanoethylamine hemifumarate
Database identifiers
- CAS
2079-89-2- PubChem CID
- 80302
- DTXSID
DTXSID0045751
Properties
Computed structural properties
- Topological polar surface area
- 174 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- Melting point
- 177 °C · 177 °C (dec.)(lit.)
- storage temp.
- -20 °C · -20°C
- solubility
- 50 mg/mL, · water: 50 mg/mL, clear, colorless to faintly yellow
- form
- Crystalline Powder
- color
- White
- biological source
- synthetic (organic)
- Water Solubility
- almost transparency
- BRN
- 3573532 · 3573532
- InChI
- 1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1+;;
- InChIKey
- NYMXYZMHOZAPHQ-SEPHDYHBSA-N
- SMILES
- NCCC#N.NCCC#N.OC(=O)\C=C\C(O)=O
- CAS DataBase Reference
- 2079 · 2079-89-2(CAS DataBase Reference)
- FDA UNII
- 1 O0893POYK · 1O0893POYK
- EPA Substance Registry System
- 3 · Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1) (2079-89-2)
- UNSPSC Code
- 12352202 · 12352202
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
- PPE
- Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UG0700000
- hs_code
- 29269095
- Toxicity
- LDLo orl-rat: 800 mg/kg TJADAB 5,33,72
- risk_code
- 61
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- T
- safety_code
- 53-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H360FD
- Hazard Classifications
- Repr. 1B
- Precautionary statements
- P201-P202-P280-P308+P313-P405-P501
Chemistry & industry
Applications
Uses3-Aminopropionitrile fumarate salt has been used as a lysyl oxidase (LOX) inhibitor:to inhibit collagen cross-linking during microtissue formation and culturein LIM domain only 1 (LMO1)- or vector-expressing BE2C neuroblastoma cell line in transwell migration and invasion assayin lysyl oxidase (LOX) activity assayto study requirement of LOX activity for inducing hypoxia-inducible factor (HIF)2A-dependent stiffness in mouse organoids
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京阿克曼科技有限公司18001219251 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…