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18233-70-0 molecular structure
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N-(4-aminobutyl)acetamide hydrochloride

ChemBase ID: 144583
Molecular Formular: C6H15ClN2O
Molecular Mass: 166.6491
Monoisotopic Mass: 166.08729079
SMILES and InChIs

SMILES:
CC(=O)NCCCCN.Cl
Canonical SMILES:
NCCCCNC(=O)C.Cl
InChI:
InChI=1S/C6H14N2O.ClH/c1-6(9)8-5-3-2-4-7;/h2-5,7H2,1H3,(H,8,9);1H
InChIKey:
XBECFEJUQZXMFE-UHFFFAOYSA-N

Cite this record

CBID:144583 http://www.chembase.cn/molecule-144583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-aminobutyl)acetamide hydrochloride
IUPAC Traditional name
acetylputrescine hydrochloride
Synonyms
N-Acetylputrescine hydrochloride
N-(4-氨基丁基)-乙酰胺 盐酸盐
CAS Number
18233-70-0
MDL Number
MFCD00058264
PubChem SID
162238795
24891364
PubChem CID
12471560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A8784 external link Add to cart Please log in.
Data Source Data ID
PubChem 12471560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.482677  H Acceptors
H Donor LogD (pH = 5.5) -4.0413055 
LogD (pH = 7.4) -3.419178  Log P -1.0262736 
Molar Refractivity 36.8224 cm3 Polarizability 14.517068 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C6H14N2O · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A8784 external link
Packaging
25 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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