2-[4-(propan-2-yl)morpholin-2-yl]acetic acid

• ChemBase ID: 58107
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C1COC(CN1C(C)C)CC(=O)O
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)O)C
• InChI: InChI=1S/C9H17NO3/c1-7(2)10-3-4-13-8(6-10)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: ROJYKBWAOQGTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)morpholin-2-yl]acetic acid
• IUPAC Traditional name: (4-isopropylmorpholin-2-yl)acetic acid
• Synonyms: (4-Isopropylmorpholin-2-yl)acetic acid

Database IDs

• CAS Number: 1177278-97-5
• MDL Number: MFCD09971203
• PubChem SID: 162062870
• PubChem CID: 45791141

CALCULATED PROPERTIES

• Acid pKa: 4.1694655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1761537
• LogD (pH = 7.4): -2.2401822
• Log P: -2.1672826
• Molar Refractivity: 48.6842 cm^3
• Polarizability: 19.342733 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false