(3S)-4-(3-chloropropyl)-3-methylmorpholine

• ChemBase ID: 289088
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C[C@@H]1N(CCCCl)CCOC1
• Canonical SMILES: ClCCCN1CCOC[C@@H]1C
• InChI: InChI=1S/C8H16ClNO/c1-8-7-11-6-5-10(8)4-2-3-9/h8H,2-7H2,1H3/t8-/m0/s1
• InChIKey: GAHYWBLXVBXUQJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(3-chloropropyl)-3-methylmorpholine
• IUPAC Traditional name: (3S)-4-(3-chloropropyl)-3-methylmorpholine
• Synonyms: (S)-4-(3-Chloropropyl)-3-methylmorpholine

Database IDs

• CAS Number: 1049809-90-6
• MDL Number: MFCD20624732
• PubChem SID: 180674619
• PubChem CID: 57346428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6621975
• LogD (pH = 7.4): 0.8694561
• Log P: 1.1126937
• Molar Refractivity: 47.6901 cm^3
• Polarizability: 18.78252 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%