3-(2-methylpropyl)morpholine hydrochloride

• ChemBase ID: 38128
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C1CNC(CO1)CC(C)C.Cl
• Canonical SMILES: CC(CC1NCCOC1)C.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-7(2)5-8-6-10-4-3-9-8;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: GPKZEFWVDUMVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)morpholine hydrochloride
• IUPAC Traditional name: 3-(2-methylpropyl)morpholine hydrochloride
• Synonyms: 3-Isobutylmorpholine hydrochloride; 3-Isobutylmorpholine hydrochloride

Database IDs

• CAS Number: 959238-46-1
• MDL Number: MFCD12028433
• PubChem SID: 161001435
• PubChem CID: 22342824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.670654
• LogD (pH = 7.4): -0.0755697
• Log P: 1.2593063
• Molar Refractivity: 41.8603 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H18ClNO

DETAILS

Sigma Aldrich - CBR00867

Other Notes
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Legal Information
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