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Basic information
- CAS
65673-63-4- Standard SMILES
CCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC- InChIKey
SXJDCULZDFWMJC-UHFFFAOYSA-N- Molecular formula
- C17H17BrN2O5
- Average molar mass
- 409.2 g/mol
- Monoisotopic mass
- 408.03208
Names & identifiers
- Preferred name
- Ha14-1
- IUPAC
- ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
- English name
- HA14-1
- Molecular formula
- C17H17BrN2O5
- Molecular weight
- 409.23
Names & synonyms
ha14-1HA 14-1DTXSID20274403RefChem:922664DTXCID5022588265673-63-4Ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylateHA-14-1927635-64-1MFCD00218213Ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-1-benzopyran-3-carboxylateMaybridge1_000786
Show more names
CS-392HA14-1/HA141HA14-1 USP/EP/BPHA14-1, 10 mM in DMSOHA14-1, Bcl-2 inhibitor. BH-3 mimetic.ethyl 6-broMo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chroMene-3-carboxylate[Ethyl 2-amino-6-bromo-4-(1cyano-2-ethoxy-2-oxoethyl)-4H-chromene3-3carboxylate]2-Amino-6-bromo-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-aceticacidethylester
C17H17BrN2O5SR-01000511000rel-(R)-Ethyl 2-amino-6-bromo-4-((R)-1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate(relative)NCGC00025207-02NCGC00025207-05HA 141BSPBio_001583KBioGR_000303
Database identifiers
- CAS
65673-63-4- PubChem CID
- 3549
- DTXSID
DTXSID20274403- ChEMBL
CHEMBL288542- ChEBI
CHEBI:94328- Nikkaji
- J1.372.397D
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 611
Physicochemical properties
- Melting point
- 105 °C · 105 °C
- Boiling point
- 535.114 · 535.114±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.48 · 1.480
- storage temp.
- -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
- solubility
- 26 mg/mL · DMSO: 26 mg/mL
- form
- powder
- pka
- 7.785 · 7.785±0.60(predicted)
- color
- White to light yellow
- InChI
- 1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3
- InChIKey
- SXJDCULZDFWMJC-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C#N)C1c2cc(Br)ccc2OC(N)=C1C(=O)OCC
- CAS DataBase Reference
- 65673 · 65673-63-4
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
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 N95 (US)
- wgk
- 3
- hs_code
- 29322090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P280
Chemistry & industry
Applications
UsesHA14-1 is a cell-permeable, nonpeptidic Bcl-2 inhibitor.
Upstream & downstream products
Upstream raw materials
Suppliers85 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [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]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
Related reactions
1 records
Compound notes
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