Basic information
- CAS
852146-73-7- Standard SMILES
Cc1ccc(F)cc1-c1ccc(C(=O)N=C(N)N)o1- InChIKey
DTLDHYBZLVASJQ-UHFFFAOYSA-N- Molecular formula
- C13H12FN3O2
- Average molar mass
- 261.25 g/mol
- Monoisotopic mass
- 261.0913548
Overview
Cardioprotective agent; structure in first source
Names & identifiers
- Preferred name
- KR-32568
- IUPAC
- N-(diaminomethylidene)-5-(5-fluoro-2-methylphenyl)furan-2-carboxamide
- English name
- KR-32568
- Molecular formula
- C13H12FN3O2
- Molecular weight
- 261.25
Names & synonyms
KR-32568852146-73-7[5-(2-Methyl-5-fluorophenyl)furan-2-ylcarbonyl]guanidineQJ7D8A9YGY(5-(2-methyl-5-fluorophenyl)furan-2-ylcarbonyl)guanidineRefChem:151448632-941-3N-(diaminomethylidene)-5-(5-fluoro-2-methylphenyl)furan-2-carboxamideN-CARBAMIMIDOYL-5-(5-FLUORO-2-METHYLPHENYL)FURAN-2-CARBOXAMIDECHEMBL1897892-Furancarboxamide, N-(aminoiminomethyl)-5-(5-fluoro-2-methylphenyl)-N-(Aminoiminomethyl)-5-(5-fluoro-2-methylphenyl)-2-furancarboxamide
Show more names
KR 32568,KR32568KR-32568, 10 mM in DMSOKR-32568 >=98% (HPLC), solid
UNII-QJ7D8A9YGYorb1693616SCHEMBL1330592SCHEMBL1330595DTXSID60463814BDBM50165247EX-A11266MFCD08705324
Database identifiers
- CAS
852146-73-7- PubChem CID
- 11368995
- DTXSID
DTXSID60463814- ChEMBL
CHEMBL189789- UNII
- QJ7D8A9YGY
- EC Number
- 632-941-3
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Melting point
- 176 °C · 176 °C
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/mL · DMSO: ~10 mg/mL
- form
- solid
- pka
- 7.31 · 7.31±0.46(Predicted)
- color
- white
- InChI
- 1S/C13H12FN3O2/c1-7-2-3-8(14)6-9(7)10-4-5-11(19-10)12(18)17-13(15)16/h2-6H,1H3,(H4,15,16,17,18)
- InChIKey
- DTLDHYBZLVASJQ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(F)cc1-c2ccc(o2)C(=O)NC(N)=N
- FDA UNII
- 7 D8A9YGY · QJ7D8A9YGY
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, 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 39 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. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesKR-32568 is a sodium/hydrogen exchanger-1 (NHE-1) inhibitor with an IC50 of 230 nM. KR-32568 has cardioprotective effects[1][2].
Suppliers17 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海超岚化工科技中心QQ：65489617 13301690235 · [email protected]
上海立崎生物医学研究中心18014399201 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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