tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate

• ChemBase ID: 76120
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: N1(CCO)CCN(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: OCCN1CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-6-4-5-13(7-8-14)9-10-15/h15H,4-10H2,1-3H3
• InChIKey: AOVWADYIVQEBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
• Synonyms: tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate; tert-Butyl 4-(2-hydroxyethyl)homopiperazine-1-carboxylate

Database IDs

• MDL Number: MFCD02091395
• PubChem SID: 162041035
• PubChem CID: 2735672

CALCULATED PROPERTIES

• Acid pKa: 15.593172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9043458
• LogD (pH = 7.4): -0.1903163
• Log P: 0.3072919
• Molar Refractivity: 66.8963 cm^3
• Polarizability: 26.169937 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.396

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%