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149990-27-2 molecular structure
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tert-butyl N-(but-3-yn-1-yl)carbamate

ChemBase ID: 287980
Molecular Formular: C9H15NO2
Molecular Mass: 169.2209
Monoisotopic Mass: 169.11027873
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCC#C
Canonical SMILES:
C#CCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h1H,6-7H2,2-4H3,(H,10,11)
InChIKey:
BWNQTGRBVMERHU-UHFFFAOYSA-N

Cite this record

CBID:287980 http://www.chembase.cn/molecule-287980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(but-3-yn-1-yl)carbamate
IUPAC Traditional name
tert-butyl N-(but-3-yn-1-yl)carbamate
Synonyms
tert-Butyl but-3-yn-1-ylcarbamate
tert-butyl 3-butyn-1-ylcarbamate
TERT-BUTYL BUT-3-YNYLCARBAMATE
CAS Number
149990-27-2
MDL Number
MFCD10698150
PubChem SID
180673511
PubChem CID
10725815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10725815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.289046  H Acceptors
H Donor LogD (pH = 5.5) 1.3833828 
LogD (pH = 7.4) 1.3833828  Log P 1.3833828 
Molar Refractivity 47.127 cm3 Polarizability 18.118757 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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