3-[(2S)-1-methylpyrrolidin-2-yl](2H4)pyridine

• ChemBase ID: 156342
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: c1cc(cnc1)[C@@H]1CCCN1C
• Canonical SMILES: CN1CCC[C@H]1c1cccnc1
• InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
• InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-1-methylpyrrolidin-2-yl](^2H₄)pyridine
• IUPAC Traditional name: 3-[(2S)-1-methylpyrrolidin-2-yl](^2H₄)pyridine
• Synonyms: S-(-)-Nicotine-2,4,5,6-d4; S-(-)-Nicotine-pyridine-d4; S-(-)-尼古丁-2,4,5,6-d4; S-(-)-尼古丁-吡啶-d4

Database IDs

• CAS Number: 284685-07-0
• MDL Number: MFCD04118254
• PubChem SID: 162250480
• PubChem CID: 71312299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9628259
• LogD (pH = 7.4): -0.31012845
• Log P: 1.1625347
• Molar Refractivity: 49.655 cm^3
• Polarizability: 19.47503 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1654
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-27-51/53
• Safety Statements: 36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H411
• GHS Precautionary statements: P273-P280-P301 + P310-P302 + P350-P310
• RID/ADR: UN 1654 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 166.18 by atom % calculation
• Empirical Formula (Hill Notation): C10D4H10N2