Jtv-519 free base
Basic information
- CAS
145903-06-6- Standard SMILES
COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2- InChIKey
KCWGETCFOVJEPI-UHFFFAOYSA-N- Molecular formula
- C25H32N2O2S
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.21844944
Names & identifiers
- Preferred name
- Jtv-519 free base
- IUPAC
- 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
- English name
- K201 hemifumarate
- Molecular formula
- C25H32N2O2S
- Molecular weight
- 424.6
Names & synonyms
K201 free base145903-06-6Jtv-519 free baseEBY0ENK2GQJTV519 FREE BASEK 201 FREE BASEK-201 FREE BASEJTV 519 FREE BASEDTXSID601632011,4-BENZOTHIAZEPINE, 2,3,4,5-TETRAHYDRO-7-METHOXY-4-(1-OXO-3-(4-(PHENYLMETHYL)-1-PIPERIDINYL)PROPYL)-1-PROPANONE, 1-(2,3-DIHYDRO-7-METHOXY-1,4-BENZOTHIAZEPIN-4(5H)-YL)-3-(4-(PHENYLMETHYL)-1-PIPERIDINYL)-4-(3-(1-(4-BENZYL)PIPERIDINYL)PROPIONYL)-7-METHOXY-2,3,4,5-TETRAHYDRO-1,4-BENZOTHIAZEPINE
Show more names
JTV-519 (K201K201 hemifumarateJTV-519 hemifumarateJTV 519 free base,JTV519 free base4-[3-(4-Benzylpiperidin-1-yl)propionyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine1-(2,3-Dihydro-7-methoxy-1,4-benzothiazepin-4(5H)-yl)-3-[4-(phenylmethyl)-1-piperidinyl]-1-propanone1-Propanone, 1-(2,3-dihydro-7-methoxy-1,4-benzothiazepin-4(5H)-yl)-3-[4-(phenylmethyl)-1-piperidinyl]-1-(2,3-Dihydro-7-methoxy-1,4-benzothiazepin-4(5H)-yl)-3-[4-(phenylmethyl)-1-piperidinyl]-1-propanone hemifumarate
RefChem:792549DTXCID20856923-(4-benzylpiperidin-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-oneJTV-519 (free base)JTV519 Hemifumarate3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-oneK201 (free base)4-[3-{1-(4-benzyl)piperodinyl}propionyl]-7-methoxy-2,3,4,5-tertrahydro-1,4-benzothiazepine
Database identifiers
- CAS
145903-06-6- PubChem CID
- 1715
- DTXSID
DTXSID60163201- ChEMBL
CHEMBL1233797- UNII
- EBY0ENK2GQ
- EC Number
- 808-576-2
- Nikkaji
- J621.539D
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 58.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 531
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 615.1 · 615.1±55.0 °C(Predicted)
- Density
- 1.153 · 1.153±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/mL, · DMSO: soluble10mg/mL, clear
- form
- powder
- pka
- 8.93 · 8.93±0.10(Predicted)
- color
- white to beige
- BRN
- 10598851 · 10598851
- InChIKey
- MNAIJOCDPCXVEY-WXXKFALUSA-N
- SMILES
- OC(=O)\C=C\C(O)=O.COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4.COc5ccc6SCCN(Cc6c5)C(=O)CCN7CCC(CC7)Cc8ccccc8
- FDA UNII
- 0 ENK2GQ · EBY0ENK2GQ
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
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]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 50/53-53-22
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N,Xn
- safety_code
- 60-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P501
Suppliers
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Related reactions
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Compound notes
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