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1049721-59-6 molecular structure
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prop-2-en-1-yl N-(5-aminopentyl)carbamate hydrochloride

ChemBase ID: 139094
Molecular Formular: C9H19ClN2O2
Molecular Mass: 222.71236
Monoisotopic Mass: 222.11350554
SMILES and InChIs

SMILES:
C=CCOC(=O)NCCCCCN.Cl
Canonical SMILES:
NCCCCCNC(=O)OCC=C.Cl
InChI:
InChI=1S/C9H18N2O2.ClH/c1-2-8-13-9(12)11-7-5-3-4-6-10;/h2H,1,3-8,10H2,(H,11,12);1H
InChIKey:
RXDHRWKGTMXRAD-UHFFFAOYSA-N

Cite this record

CBID:139094 http://www.chembase.cn/molecule-139094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl N-(5-aminopentyl)carbamate hydrochloride
IUPAC Traditional name
prop-2-en-1-yl N-(5-aminopentyl)carbamate hydrochloride
Synonyms
N-Alloc-1,5-diaminopentane hydrochloride
Allyl N-(5-aminopentyl)carbamate hydrochloride
N-Alloc-1,5-pentanediamine hydrochloride
N-(5-氨基戊基)氨基甲酸烯丙酯 盐酸盐
N-烯丙氧羰基-1,5-二氨基戊烷 盐酸盐
N-烯丙氧羰基-1,5-戊二胺 盐酸盐
CAS Number
1049721-59-6
MDL Number
MFCD05664710
PubChem SID
162233344
24868453
PubChem CID
16212935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
44911 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.118196  H Acceptors
H Donor LogD (pH = 5.5) -2.2551517 
LogD (pH = 7.4) -1.8353608  Log P 0.76883596 
Molar Refractivity 52.2097 cm3 Polarizability 20.495111 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (AT) expand Show data source
Empirical Formula (Hill Notation)
C9H18N2O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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