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714971-28-5 molecular structure
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tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate

ChemBase ID: 68472
Molecular Formular: C10H19NO4
Molecular Mass: 217.26216
Monoisotopic Mass: 217.13140809
SMILES and InChIs

SMILES:
N1([C@H](COCC1)CO)C(=O)OC(C)(C)C
Canonical SMILES:
OC[C@H]1COCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
InChIKey:
AIQSXVGBMCJQAG-QMMMGPOBSA-N

Cite this record

CBID:68472 http://www.chembase.cn/molecule-68472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate
Synonyms
(S)-4-Boc-(3-hydroxymethyl)morpholine
(3S)-3-(Hydroxymethyl)-4-morpholinecarboxylic Acid 1,1-Dimethylethyl Ester
tert-Butyl (3S)-3-(Hydroxymethyl)morpholine-4-carboxylate
(S)-N-Boc-3-Hydroxymethylmorpholine
(S)-3-Hydroxymethylmorpholine-4-carboxylic Acid tert-Butyl Ester
CAS Number
714971-28-5
MDL Number
MFCD06799478
PubChem SID
162034203
PubChem CID
1514266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1514266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.016457  H Acceptors
H Donor LogD (pH = 5.5) 0.24147919 
LogD (pH = 7.4) 0.24147919  Log P 0.24147919 
Molar Refractivity 54.7255 cm3 Polarizability 21.70826 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946475 external link
An intermediate of BMS-599626, a selective and orally efficacious inhibitor of human epidermal growth factor receptor 1 and 2 kinases.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Xia, W., et al.: Clin. Cancer Res., 5, 4164 (1999)
  • • Hunt, J., et al.: J. Med .Chem., 47, 4054 (1999)
  • • Baselga, J., et al.: J. Clin. Oncol., 23, 2445 (1999)
  • • Fink, B., et al.: Bioorg. Med. Chem. Lett., 15, 4774 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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