CAS 104641-59-0 1-Methyl-3-pyrrolidinol, (+)- (HCID 643504)

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Basic information

CAS: 104641-59-0
Standard SMILES: CN1CC[C@H](O)C1
InChIKey: FLVFPAIGVBQGET-YFKPBYRVSA-N
Molecular formula: C5H11NO
Average molar mass: 101.15 g/mol

Names & identifiers

Preferred name: 1-Methyl-3-pyrrolidinol, (+)-
IUPAC: (3S)-1-methylpyrrolidin-3-ol
English name: (S)-(+)-1-Methyl-3-pyrrolidinol
Molecular formula: C5H11NO
Molecular weight: 101.15

Names & synonyms

104641-59-0(S)-(+)-1-Methyl-3-pyrrolidinol(3S)-1-methylpyrrolidin-3-ol(S)-1-Methyl-3-pyrrolidinol(S)-(+)-3-Hydroxy-N-methylpyrrolidine3-Pyrrolidinol, 1-methyl-, (3S)-1-Methyl-3-pyrrolidinol, (S)-1-Methyl-3-pyrrolidinol, (+)-3-Pyrrolidinol, 1-methyl-, (S)-0354U26A1PRefChem:434260624-171-1

Show more names

Methyl-3-PyrrolidinolCAS:104641-59-0CHEMPACIFIC 38130Glycopyrrolate Impurity 8Glycopyrrolate Impurity 21(S)-N-Methyl-3-pyrrolidinol(R)-3-Hydroxy-1-methylpyr...

677-547-2(S)-1-methylpyrrolidin-3-ol(S)-3-Hydroxy-1-methylpyrrolidineMFCD03788748(S)-3-HYDROXY-1-METHYL-PYRROLIDINE(+)-1-methyl-3-pyrrolidinolUNII-0354U26A1PSCHEMBL134941

Database identifiers

CAS: 104641-59-0
PubChem CID: 643504
UNII: 0354U26A1P
EC Number: 677-547-2
Nikkaji: J2.651.280H

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 65.1

Physicochemical properties

Boiling point: 181 · 181-182 °C(lit.)
alpha: 6 · 6 º (c=1%, chloroform)
Density: 0.993 g/mL · 0.993 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4660(lit.)
Flash point: 192 °F · 192 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
pka: 14.95 · 14.95±0.20(Predicted)
color: Colorless to yellow to brown
optical activity: 20 · [α]20/D +6°, c = 1 in chloroform
Sensitive: Air Sensitive & Hygroscopic
BRN: 4349394 · 4349394
InChI: 1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m0/s1
InChIKey: FLVFPAIGVBQGET-YFKPBYRVSA-N
SMILES: CN1CC[C@H](O)C1
CAS DataBase Reference

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: TM9570000
ridadr: NA 1993 / PGIII
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H227-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P210e-P280a-P403+P235-P501a

Chemistry & industry

Applications · 2 items

Uses(S)-1-Methyl-3-pyrrolidinol is a useful synthetic intermediate. It is used to prepare diaryl acylaminopyrimidines as adenosine A2A antagonists. It is also used to synthesize (alkoxyamino)(pyridinylamino)pyrazinecarbonitriles as selective checkpoint kinase 1 (CHK1) inhibitors with oral antitumor activities.