tert-butyl (2S)-2-(1H-indol-3-ylmethyl)piperazine-1-carboxylate

• ChemBase ID: 77684
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)OC(C)(C)C)CCNC[C@@H]1Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1c[nH]c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-9-8-19-12-14(21)10-13-11-20-16-7-5-4-6-15(13)16/h4-7,11,14,19-20H,8-10,12H2,1-3H3/t14-/m0/s1
• InChIKey: SZFISJWVBISQGR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(1H-indol-3-ylmethyl)piperazine-1-carboxylate; tert-butyl (2S)-2-[(1H-indol-3-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
• Synonyms: (S)-2-(1H-Indol-3-ylmethyl)piperazine, N1-BOC protected; (S)-1-Boc-2-(3-indolylmethyl)piperazine; (S)-3-(1-Boc-2-piperazinylmethyl)indole; (S)-3-(1-BOC-2-PIPERAZINYLMETHYL)INDOLE; (S)-3-(1-Boc-2-哌啶基甲基)吲哚

Database IDs

• CAS Number: 947685-14-5
• MDL Number: MFCD04972242
• PubChem SID: 162042556
• PubChem CID: 17998953

CALCULATED PROPERTIES

• Acid pKa: 16.151302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.62832105
• LogD (pH = 7.4): 2.2975411
• Log P: 2.7260497
• Molar Refractivity: 90.5682 cm^3
• Polarizability: 36.65544 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%