tert-butyl N-(7-aminoheptyl)carbamate

• ChemBase ID: 75169
• Molecular Formular: C12H26N2O2
• Molecular Mass: 230.34704
• Monoisotopic Mass: 230.19942808
• SMILES: NCCCCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: NCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H26N2O2/c1-12(2,3)16-11(15)14-10-8-6-4-5-7-9-13/h4-10,13H2,1-3H3,(H,14,15)
• InChIKey: DTJYPERGUPPXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(7-aminoheptyl)carbamate
• IUPAC Traditional name: tert-butyl N-(7-aminoheptyl)carbamate
• Synonyms: tert-Butyl (7-aminohept-1-yl)carbamate; 1,7-Diaminoheptane, N1-BOC protected 95%

Database IDs

• CAS Number: 99733-18-3
• MDL Number: MFCD02094498
• PubChem SID: 162040087
• PubChem CID: 4328520

CALCULATED PROPERTIES

• Acid pKa: 16.258724
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0433052
• LogD (pH = 7.4): -0.6235285
• Log P: 1.9806831
• Molar Refractivity: 66.0546 cm^3
• Polarizability: 26.257692 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114°C
• Boiling Point: 96-100°C/0.1mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold