4-(morpholin-4-yl)pentanoic acid hydrochloride

• ChemBase ID: 55196
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C1CN(CCO1)C(C)CCC(=O)O.Cl
• Canonical SMILES: CC(N1CCOCC1)CCC(=O)O.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-8(2-3-9(11)12)10-4-6-13-7-5-10;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: XTJBPBVSGGWJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)pentanoic acid hydrochloride
• IUPAC Traditional name: 4-(morpholin-4-yl)pentanoic acid hydrochloride
• Synonyms: 4-Morpholin-4-ylpentanoic acid hydrochloride

Database IDs

• CAS Number: 805180-10-3
• MDL Number: MFCD13857418
• PubChem SID: 162059959
• PubChem CID: 53433812

CALCULATED PROPERTIES

• Acid pKa: 4.206899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3014646
• LogD (pH = 7.4): -2.3639305
• Log P: -2.2915814
• Molar Refractivity: 49.0204 cm^3
• Polarizability: 19.342733 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false