(3R,4S)-4-(methylamino)oxolan-3-ol hydrochloride

• ChemBase ID: 143906
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: CN[C@H]1COC[C@@H]1O.Cl
• Canonical SMILES: CN[C@H]1COC[C@@H]1O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-6-4-2-8-3-5(4)7;/h4-7H,2-3H2,1H3;1H/t4-,5-;/m0./s1
• InChIKey: VJIMNKLZVSCNGV-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(methylamino)oxolan-3-ol hydrochloride
• IUPAC Traditional name: (3R,4S)-4-(methylamino)oxolan-3-ol hydrochloride
• Synonyms: trans-4-(Methylamino)tetrahydro-3-furanol hydrochloride

Database IDs

• MDL Number: MFCD18071435
• PubChem SID: 162238123
• PubChem CID: 71311035

CALCULATED PROPERTIES

• Acid pKa: 13.7522545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0672846
• LogD (pH = 7.4): -2.6817915
• Log P: -0.98194677
• Molar Refractivity: 29.4006 cm^3
• Polarizability: 12.073888 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H12ClNO2

DETAILS

Sigma Aldrich - CBR00924

Other Notes
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Legal Information
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