4-(morpholin-4-yl)butanoic acid

• ChemBase ID: 123748
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: N1(CCCC(=O)O)CCOCC1
• Canonical SMILES: OC(=O)CCCN1CCOCC1
• InChI: InChI=1S/C8H15NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h1-7H2,(H,10,11)
• InChIKey: PNHMBKXVXNJADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)butanoic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)butanoic acid
• Synonyms: 4-morpholinobutanoic acid; 4-morpholin-4-ylbutanoic acid

Database IDs

• CAS Number: 5807-09-0
• MDL Number: MFCD01714053
• PubChem SID: 162218101
• PubChem CID: 79872

CALCULATED PROPERTIES

• Acid pKa: 4.1352086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6846883
• LogD (pH = 7.4): -2.8103812
• Log P: -2.6788318
• Molar Refractivity: 44.6016 cm^3
• Polarizability: 17.513292 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true