(3R,4S)-oxolane-3,4-diamine dihydrochloride

• ChemBase ID: 274134
• Molecular Formular: C4H12Cl2N2O
• Molecular Mass: 175.05688
• Monoisotopic Mass: 174.03266837
• SMILES: [C@H]1([C@H](N)COC1)N.Cl.Cl
• Canonical SMILES: N[C@@H]1COC[C@@H]1N.Cl.Cl
• InChI: InChI=1S/C4H10N2O.2ClH/c5-3-1-7-2-4(3)6;;/h3-4H,1-2,5-6H2;2*1H/t3-,4+
• InChIKey: PJOPFTSMNUPXIB-NDXJVULZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-oxolane-3,4-diamine dihydrochloride
• IUPAC Traditional name: (3R,4S)-oxolane-3,4-diamine dihydrochloride
• Synonyms: cis-oxolane-3,4-diamine dihydrochloride; (3R,4S)-Tetrahydrofuran-3,4-diamine dihydrochloride

Database IDs

• CAS Number: 1033712-94-5
• MDL Number: MFCD11520469
• PubChem SID: 164330044
• PubChem CID: 54593039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.5961895
• LogD (pH = 7.4): -3.3678074
• Log P: -1.521409
• Molar Refractivity: 26.2835 cm^3
• Polarizability: 11.117898 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.935

Product Information

• Purity: 95%; 95+%