methyl 5-amino-2-[2-(propan-2-yl)piperazin-1-yl]benzoate

• ChemBase ID: 51830
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(c2c(C(=O)OC)cc(cc2)N)C(C(C)C)CNCC1
• Canonical SMILES: COC(=O)c1cc(N)ccc1N1CCNCC1C(C)C
• InChI: InChI=1S/C15H23N3O2/c1-10(2)14-9-17-6-7-18(14)13-5-4-11(16)8-12(13)15(19)20-3/h4-5,8,10,14,17H,6-7,9,16H2,1-3H3
• InChIKey: VTZFLRMASHDESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-[2-(propan-2-yl)piperazin-1-yl]benzoate
• IUPAC Traditional name: methyl 5-amino-2-(2-isopropylpiperazin-1-yl)benzoate
• Synonyms: methyl 5-amino-2-[2-(propan-2-yl)piperazin-1-yl]benzoate; Methyl 5-amino-2-[2-(propan-2-yl)piperazin-1-yl]-benzoate

Database IDs

• MDL Number: MFCD16710283
• PubChem SID: 162056593
• PubChem CID: 49757543

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0641141
• LogD (pH = 7.4): 0.42425722
• Log P: 2.0239825
• Molar Refractivity: 81.3821 cm^3
• Polarizability: 30.714737 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%