[(2S)-3-chloro-2-hydroxypropyl]trimethylazanium chloride

• ChemBase ID: 140278
• Molecular Formular: C6H15Cl2NO
• Molecular Mass: 188.0954
• Monoisotopic Mass: 187.05306947
• SMILES: C[N+](C)(C)C[C@@H](CCl)O.[Cl-]
• Canonical SMILES: ClC[C@H](C[N+](C)(C)C)O.[Cl-]
• InChI: InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1/t6-;/m1./s1
• InChIKey: CSPHGSFZFWKVDL-FYZOBXCZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-3-chloro-2-hydroxypropyl]trimethylazanium chloride
• IUPAC Traditional name: [(2S)-3-chloro-2-hydroxypropyl]trimethylazanium chloride
• Synonyms: (S)-(-)-(3-Chloro-2-hydroxypropyl)trimethylammonium chloride; (S)-(-)-(3-氯-2-羟丙基)三甲基氯化铵

Database IDs

• CAS Number: 101396-91-2
• MDL Number: MFCD00074882
• PubChem SID: 162234522; 24859774
• PubChem CID: 2793814

CALCULATED PROPERTIES

• Acid pKa: 12.617629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.9380116
• LogD (pH = 7.4): -3.9379623
• Log P: -3.9380124
• Molar Refractivity: 51.2075 cm^3
• Polarizability: 15.710142 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)
• Optical Rotation: [α]25/D -29°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: ClCH2CH(OH)CH2N(CH3)3Cl

DETAILS

Sigma Aldrich - 329177

Packaging
5 g in glass bottle