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Molecule
ID:68808
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General Information
Structure
Molecular Formula
C₇H₁₃NO
Molecular Mass
127.18422
Exact Mass
127.09971404
Charge
0
InChI
InChI=1S/C7H13NO/c1-8-4-2-7(6-9)3-5-8/h6-7H,2-5H2,1H3
InChIKey
LKIYWJKEOOFVCV-UHFFFAOYSA-N
Canonic Smiles
O=CC1CCN(CC1)C
Isomeric Smiles
N1(CCC(CC1)C=O)C
Calculated Properties
JChem
Acid pKa
17.159906
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-2.8569837
LogD (pH = 7.4)
-1.1282095
Log P
0.10466386
Molar Refractivity
37.4446
Polarizability
14.49175
Polar Surface Area
20.31
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
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Names and Identifiers
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IUPAC name
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IUPAC Traditional name
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Synonyms
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MDL Number
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PubChem SID
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PubChem CID
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CAS Number
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Product Information
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Safety Information
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Physical Property
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Molecular Spectra
Molecule Details
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
ChemBridge
4017912
Matrix Scientific
074271
Life Chemicals
F2167-0153
Bide Pharmatech
BD24616
A&J Pharmtech
AJA-O7304
Academic Data
PubChem
12535228
Names and Identifiers
IUPAC name
1-methylpiperidine-4-carbaldehyde
IUPAC Traditional name
1-methylpiperidine-4-carbaldehyde
Synonyms
1-Methylpiperidine-4-carbaldehyde
1-Methyl-4-piperidinecarbaldehyde hydrochloride
Registration numbers
MDL Number
MFCD08060051
MFCD12923015
PubChem SID
162034538
PubChem CID
12535228
CAS Number
50675-21-3
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Properties
Product Information
Purity
95+%
Source
90+%
Source
97%
Source
Salt Data
HCl
Source
Safety Information
MSDS Link
Download link
Source
IRRITANT
来源
false
Source
Physical Property
0.4
Source
Storage Warning
TSCA Listed
Partition Coefficient