2-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}acetic acid hydrochloride

• ChemBase ID: 120269
• Molecular Formular: C12H22ClNO2S
• Molecular Mass: 279.82658
• Monoisotopic Mass: 279.10597763
• SMILES: N12[C@@H]([C@H](CSCC(=O)O)CCC1)CCCC2.Cl
• Canonical SMILES: OC(=O)CSC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C12H21NO2S.ClH/c14-12(15)9-16-8-10-4-3-7-13-6-2-1-5-11(10)13;/h10-11H,1-9H2,(H,14,15);1H/t10-,11+;/m0./s1
• InChIKey: HCPABEVSSZPVLR-VZXYPILPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}acetic acid hydrochloride
• IUPAC Traditional name: {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}acetic acid hydrochloride
• Synonyms: 2-((((1R,9aR)-octahydro-1H-quinolizin-1-yl)methyl)thio)acetic acid hydrochloride

Database IDs

• PubChem SID: 162214622
• PubChem CID: 71308003

CALCULATED PROPERTIES

• Acid pKa: 4.3526635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.02824
• LogD (pH = 7.4): -1.0069506
• Log P: -1.0055677
• Molar Refractivity: 67.1556 cm^3
• Polarizability: 26.480404 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds