2-hydroxybenzoic acid; 3-(1-methylpyrrolidin-2-yl)pyridine

• ChemBase ID: 133224
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: CN1CCCC1c1cccnc1.c1ccc(c(c1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccccc1O.CN1CCCC1c1cccnc1
• InChI: InChI=1S/C10H14N2.C7H6O3/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-6-4-2-1-3-5(6)7(9)10/h2,4,6,8,10H,3,5,7H2,1H3;1-4,8H,(H,9,10)
• InChIKey: AIBWPBUAKCMKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzoic acid; 3-(1-methylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: nicotine; salicylic
• Synonyms: (±)-Nicotine-d3 salicylate salt; 1-(甲基-d3)-2-(3-吡啶基)吡咯烷; (±)-尼古丁-d3 水杨酸盐

Database IDs

• CAS Number: 1173021-00-5
• MDL Number: MFCD00083448
• PubChem SID: 24897752; 162227501
• PubChem CID: 16219762

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: 19.449343 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1655
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1655 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % D