[3-(morpholin-4-yl)thiolan-3-yl]methanamine hydrochloride

• ChemBase ID: 257286
• Molecular Formular: C9H19ClN2OS
• Molecular Mass: 238.77796
• Monoisotopic Mass: 238.09066192
• SMILES: C1(N2CCOCC2)(CCSC1)CN.Cl
• Canonical SMILES: NCC1(CSCC1)N1CCOCC1.Cl
• InChI: InChI=1S/C9H18N2OS.ClH/c10-7-9(1-6-13-8-9)11-2-4-12-5-3-11;/h1-8,10H2;1H
• InChIKey: KPNOMYZJIFJUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholin-4-yl)thiolan-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(morpholin-4-yl)thiolan-3-yl]methanamine hydrochloride
• Synonyms: (3-morpholin-4-yltetrahydrothien-3-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD11099649
• PubChem SID: 164313196
• PubChem CID: 42948044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.558161
• LogD (pH = 7.4): -2.2445676
• Log P: -0.26475304
• Molar Refractivity: 56.6437 cm^3
• Polarizability: 22.655445 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.127

Product Information

• Purity: 95%