propan-2-yl 4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 69471
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CCC(CC1)O)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)O)C
• InChI: InChI=1S/C9H17NO3/c1-7(2)13-9(12)10-5-3-8(11)4-6-10/h7-8,11H,3-6H2,1-2H3
• InChIKey: UKVIBHRSFKWRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: isopropyl 4-hydroxypiperidine-1-carboxylate
• Synonyms: Isopropyl 4-hydroxypiperidine-1-carboxylate; propan-2-yl 4-hydroxypiperidine-1-carboxylate; 4-Hydroxypiperidine-1-carboxylic acid isopropyl ester

Database IDs

• CAS Number: 832715-51-2
• MDL Number: MFCD08460168
• PubChem SID: 162035197
• PubChem CID: 16745126

CALCULATED PROPERTIES

• Acid pKa: 15.177349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12779751
• LogD (pH = 7.4): 0.1277975
• Log P: 0.12779751
• Molar Refractivity: 48.7746 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.382

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%