tert-butyl 3-methylpiperazine-1-carboxylate

• ChemBase ID: 77672
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(CCNC(C1)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3
• InChIKey: FMLPQHJYUZTHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methylpiperazine-1-carboxylate
• Synonyms: tert-butyl 3-methylpiperazine-1-carboxylate; 3-Methylpiperazine, N1-BOC protected; (±)-1-Boc-3-methylpiperazine; (+/-)-1-Boc-3-甲基哌嗪

Database IDs

• CAS Number: 120737-59-9
• MDL Number: MFCD03001706
• PubChem SID: 162042544
• PubChem CID: 2756810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.373739
• LogD (pH = 7.4): 0.3512375
• Log P: 0.9709613
• Molar Refractivity: 54.8627 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

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: 95%; 97%; 98%