(pyrrolidin-3-yl)methanol hydrochloride

• ChemBase ID: 63870
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: Cl.C(C1CCNC1)O
• Canonical SMILES: OCC1CNCC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c7-4-5-1-2-6-3-5;/h5-7H,1-4H2;1H
• InChIKey: RPSPXNVYBCMWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrrolidin-3-yl)methanol hydrochloride; pyrrolidin-3-ylmethanol hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethanol hydrochloride
• Synonyms: PYRROLIDIN-3-YL-METHANOL HYDROCHLORIDE; Pyrrolidin-3-ylmethanol hydrochloride

Database IDs

• CAS Number: 644971-22-2
• MDL Number: MFCD09800469
• PubChem SID: 162029609
• PubChem CID: 23080030

CALCULATED PROPERTIES

• Acid pKa: 15.429756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.05618
• LogD (pH = 7.4): -3.8651216
• Log P: -0.81723005
• Molar Refractivity: 28.5359 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%