tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate hydrochloride

• ChemBase ID: 64885
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](CN)C.Cl
• Canonical SMILES: NC[C@H](NC(=O)OC(C)(C)C)C.Cl
• InChI: InChI=1S/C8H18N2O2.ClH/c1-6(5-9)10-7(11)12-8(2,3)4;/h6H,5,9H2,1-4H3,(H,10,11);1H/t6-;/m1./s1
• InChIKey: CNHXWWFZXWRQAK-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate hydrochloride
• Synonyms: tert-Butyl (R)-1-aminopropan-2-ylcarbamate hydrochloride; (R)-2-N-Boc-propane-1,2-diamine hydrochloride

Database IDs

• CAS Number: 1217631-35-0; 100927-10-4
• MDL Number: MFCD11109482
• PubChem SID: 162030624
• PubChem CID: 50990946

CALCULATED PROPERTIES

• Acid pKa: 15.13226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.460564
• LogD (pH = 7.4): -1.2870042
• Log P: 0.48622975
• Molar Refractivity: 47.1604 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%