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870193-42-3 molecular structure
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4-{methyl[(1E)-prop-1-en-1-yl]amino}-1-(pyridin-3-yl)butan-1-ol

ChemBase ID: 174196
Molecular Formular: C13H20N2O
Molecular Mass: 220.3107
Monoisotopic Mass: 220.15756327
SMILES and InChIs

SMILES:
n1cccc(c1)C(CCCN(/C=C/C)C)O
Canonical SMILES:
C/C=C/N(CCCC(c1cccnc1)O)C
InChI:
InChI=1S/C13H20N2O/c1-3-9-15(2)10-5-7-13(16)12-6-4-8-14-11-12/h3-4,6,8-9,11,13,16H,5,7,10H2,1-2H3/b9-3+
InChIKey:
FXHQYUYOAGYBTE-YCRREMRBSA-N

Cite this record

CBID:174196 http://www.chembase.cn/molecule-174196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{methyl[(1E)-prop-1-en-1-yl]amino}-1-(pyridin-3-yl)butan-1-ol
IUPAC Traditional name
4-[methyl(1E)-prop-1-en-1-ylamino]-1-(pyridin-3-yl)butan-1-ol
Synonyms
α-[3-(Methyl-1-propen-1-ylamino)propyl]-3-pyridinemethanol
α-[3-(Methyl-1-propenylamino)propyl]-3-pyridinemethanol
4-(N-Methyl-N-propenylamino)-1-(3-pyridyl)-1-butanol(Preparation Kit)
CAS Number
870193-42-3
PubChem SID
164230106
PubChem CID
6153829

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M325938 external link Add to cart
PubChem 6153829 external link
Data Source Data ID Price
TRC
M325938 external link Add to cart Please log in.
Data Source Data ID
PubChem 6153829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.229055  H Acceptors
H Donor LogD (pH = 5.5) -1.8853723 
LogD (pH = 7.4) -0.48297185  Log P 1.535267 
Molar Refractivity 67.282 cm3 Polarizability 25.675226 Å3
Polar Surface Area 36.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M325938 external link
For inclusion of NNAL into a polymer matrix.Kit Contents:Vial 1: 0.5g 4-(N-Methyl)-1-(3-pyridyl)-1-butanol Vial 2: 0.5g Propionaldehyde Vial 3: 3g dried molecular sieves.(This experiment should be conducted by

REFERENCES

REFERENCES

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PATENTS

PATENTS

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