tert-butyl 4-aminobutanoate hydrochloride

• ChemBase ID: 287272
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: O=C(OC(C)(C)C)CCCN.Cl
• Canonical SMILES: NCCCC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-8(2,3)11-7(10)5-4-6-9;/h4-6,9H2,1-3H3;1H
• InChIKey: CZVNLCOJFFYZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-aminobutanoate hydrochloride
• IUPAC Traditional name: tert-butyl 4-aminobutanoate hydrochloride
• Synonyms: tert-Butyl 4-aminobutanoate hydrochloride

Database IDs

• CAS Number: 58640-01-0
• PubChem SID: 180672803
• PubChem CID: 24750478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4456034
• LogD (pH = 7.4): -2.0162463
• Log P: 0.5780521
• Molar Refractivity: 44.0325 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%