3-amino-N-tert-butylpropanamide hydrochloride

• ChemBase ID: 49413
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NC(C)(C)C)CCN.Cl
• Canonical SMILES: NCCC(=O)NC(C)(C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-7(2,3)9-6(10)4-5-8;/h4-5,8H2,1-3H3,(H,9,10);1H
• InChIKey: OUFABYVEGLDHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butylpropanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-tert-butylpropanamide hydrochloride
• Synonyms: 3-amino-N-tert-butylpropanamide hydrochloride; 3-Amino-N-(tert-butyl)propanamide hydrochloride

Database IDs

• CAS Number: 209467-48-1
• MDL Number: MFCD11109909
• PubChem SID: 162054176
• PubChem CID: 25067303

CALCULATED PROPERTIES

• Acid pKa: 16.25015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3738716
• LogD (pH = 7.4): -2.1513147
• Log P: -0.43976972
• Molar Refractivity: 41.2273 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): -0.094

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%