3-(tert-butylamino)propanoic acid hydrochloride

• ChemBase ID: 253559
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CCNC(C)(C)C)O.Cl
• Canonical SMILES: OC(=O)CCNC(C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-7(2,3)8-5-4-6(9)10;/h8H,4-5H2,1-3H3,(H,9,10);1H
• InChIKey: VSSFPEXVAQWJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(tert-butylamino)propanoic acid hydrochloride
• Synonyms: 3-(tert-butylamino)propanoic acid hydrochloride

Database IDs

• CAS Number: 51482-99-6
• MDL Number: MFCD09373415
• PubChem SID: 164309469
• PubChem CID: 17567357

CALCULATED PROPERTIES

• Acid pKa: 4.175173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.911808
• LogD (pH = 7.4): -1.8956995
• Log P: -1.8958468
• Molar Refractivity: 39.283 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -1.602

Product Information

• Purity: 95%
• Salt Data: HCl