(3S)-1-methylpyrrolidin-3-ol

• ChemBase ID: 63305
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: [C@H]1(CN(C)CC1)O
• Canonical SMILES: CN1CC[C@@H](C1)O
• InChI: InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m0/s1
• InChIKey: FLVFPAIGVBQGET-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-methylpyrrolidin-3-ol
• Synonyms: (S)-(+)-1-Methyl-3-pyrrolidinol; (S)-(+)-1-Methyl-3-pyrrolidinol; (S)-(+)-1-Methyl-3-hydroxypyrrolidine; (S)-3-Hydroxy-1-methylpyrrolidine; (S)-1-Methylpyrrolidin-3-ol; (S)-(+)-3-Hydroxy-N-methylpyrrolidine; (S)-(+)-1-Methyl-3-pyrrolidinol; (S)-(+)-1-甲基-3-羟基吡咯烷; (S)-(+)-3-羟基-N-甲基吡咯烷; (S)-(+)-1-甲基-3-吡咯烷醇

Database IDs

• CAS Number: 104641-59-0; 104641-60-3
• EC Number: 000-000-0
• MDL Number: MFCD03788748
• Beilstein Number: 4349394
• PubChem SID: 24880674; 162029044
• PubChem CID: 643504

CALCULATED PROPERTIES

• Acid pKa: 14.847978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8714778
• LogD (pH = 7.4): -2.432706
• Log P: -0.5517307
• Molar Refractivity: 28.847 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-106°C/35mm; 181-182 °C(lit.)
• Flash Point: 190.4 °F; 70°C(158°F); 88 °C
• Density: 0.920; 0.993 g/mL at 25 °C(lit.)
• Refractive Index: 1.4640; n20/D 1.4660(lit.)
• Optical Rotation: [α]20/D +6°, c = 1 in chloroform

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic; IRRITANT
• RTECS: TM9570000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 95%; 98%; 98%, ee 99%
• Empirical Formula (Hill Notation): C5H11NO

DETAILS

Sigma Aldrich - 573337

Packaging
1, 5 g in glass bottle

REFERENCES

• Product of Toray Industries, Inc.