(3S)-3-methoxypyrrolidine hydrochloride

• ChemBase ID: 286509
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: N1CC[C@H](OC)C1.Cl
• Canonical SMILES: CO[C@@H]1CNCC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c1-7-5-2-3-6-4-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1
• InChIKey: SQMYKVUSWPIFEQ-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-methoxypyrrolidine hydrochloride
• IUPAC Traditional name: (3S)-3-methoxypyrrolidine hydrochloride
• Synonyms: (3S)-3-methoxypyrrolidine hydrochloride; (S)-3-Methoxypyrrolidine hydrochloride

Database IDs

• CAS Number: 685828-16-4
• MDL Number: MFCD11849817
• PubChem SID: 180672040
• PubChem CID: 45789911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5258338
• LogD (pH = 7.4): -3.1452615
• Log P: -0.2916521
• Molar Refractivity: 28.3035 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.169

Product Information

• Purity: 95%