3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester - CAS 114214-69-6
Catalog: |
BB003322 |
Product Name: |
3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester |
CAS: |
114214-69-6 |
Synonyms: |
tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate |
IUPAC Name: | tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate |
Description: | 3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester (CAS# 114214-69-6) is an intermediate of SR 9009 (S684255). SR 9009 is a synthetic REV-ERB agonist that regulates circadian behavior and metabolism; has potential use in the treatment of sleep disorders and metabolic diseases. |
Molecular Weight: | 201.26 |
Molecular Formula: | C10H19NO3 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CCC(C1)CO |
InChI: | InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3 |
InChI Key: | HKIGXXRMJFUUKV-UHFFFAOYSA-N |
Boiling Point: | 289.5 °C at 760 mmHg |
Purity: | 97.0 % |
Density: | 1.084 g/cm3 |
MDL: | MFCD02179040 |
LogP: | 1.17360 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112574216-A | Compound, preparation method thereof and application thereof in preparing anti-cancer drugs | 20201216 |
CN-111808007-A | Preparation method of chiral 3-substituted pyrrolidine derivative | 20200623 |
WO-2021127328-A1 | Trpml modulators | 20191219 |
WO-2021127333-A1 | Trpml modulators | 20191219 |
WO-2021127337-A1 | Trpml modulators | 20191219 |
Complexity: | 210 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 201.13649347 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 201.13649347 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 49.8 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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Related Functional Groups
Alcohols and Derivatives
Pyrrolidines
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