tert-Butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate

HCID 22015386CAS 252978-89-5

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Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: OEAMZRWFIQSVJQ-UHFFFAOYSA-N
Molecular formula: C17H23N3O2
Average molar mass: 301.4 g/mol
Monoisotopic mass: 301.17902698

Names & identifiers

Preferred name: tert-Butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate
English name: 4-(1H-INDOL-4-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Molecular formula: C17H23N3O2
Molecular weight: 301.38

Names & synonyms

252978-89-5tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylateDTXSID80621515RefChem:383455DTXCID70572269OEAMZRWFIQSVJQ-UHFFFAOYSA-NMFCD049733014-(1H-indol-4-yl)-piperazine-1-carboxylic acid tert-butyl ester4(1H-Indol-4-yl)-piperazine-1-carboxylic acid tert-butyl ester4-(1H-Indol-4-yl)piperazine-1-carboxylic acid tert-butyl ester1-Piperazinecarboxylicacid, 4-(1H-indol-4-yl)-, 1,1-dimethylethyl ester1-Boc-4-(1H-indol-4-yl)piperazine

Show more names

benzyl 4-(1H-indol-4-yl)piperazine-1-carboxylate1-(1-tert-Butoxycarbonyl)-4-(4-indolyl)piperazine4-(1H-indol-4-yl)-1-piperazinecarboxylic acid tert-butyl ester4-(1H-INDOLE-4-YL)PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER4-(1H-indol-4-yl)-1-piperazine-1-carboxylic acid tert-butyl ester

4-(4-boc-piperazinyl)-indoleSCHEMBL1537795SCHEMBL30885791CAY104924-(4-Boc-1-piperazinyl)-1H-indoleAKOS005256816AS-49882SY240205

Database identifiers

CAS: 252978-89-5
PubChem CID: 22015386
DTXSID: DTXSID80621515
Nikkaji: J2.668.320C

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 48.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 399

Physicochemical properties

Melting point: 139 ℃ · 139℃
Boiling point: 475.3 · 475.3±35.0 °C(Predicted)
Density: 1.194 · 1.194
storage temp.: 2 · 2-8°C(protect from light)
solubility: 20 mg/ml; · DMF: 20 mg/ml; DMSO: 20 mg/ml; DMSO:PBS (pH 7.2)(1:1): 0.5 mg/ml; Ethanol: 10 mg/ml
form: A crystalline solid
pka: 18.78 · 18.78±0.30(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338