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406920-65-8 molecular structure
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(3S)-3-(1-methyl-1H-indol-3-yl)butanal

ChemBase ID: 139390
Molecular Formular: C13H15NO
Molecular Mass: 201.2643
Monoisotopic Mass: 201.11536411
SMILES and InChIs

SMILES:
C[C@@H](CC=O)c1cn(c2c1cccc2)C
Canonical SMILES:
O=CC[C@@H](c1cn(c2c1cccc2)C)C
InChI:
InChI=1S/C13H15NO/c1-10(7-8-15)12-9-14(2)13-6-4-3-5-11(12)13/h3-6,8-10H,7H2,1-2H3/t10-/m0/s1
InChIKey:
OQWWHYBHQFZHLP-JTQLQIEISA-N

Cite this record

CBID:139390 http://www.chembase.cn/molecule-139390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-(1-methyl-1H-indol-3-yl)butanal
IUPAC Traditional name
(3S)-3-(1-methylindol-3-yl)butanal
Synonyms
(3S)-(+)-3-(1-Methyl-1H-indol-3-yl)-1-butyraldehyde
(3S)-(+)-3-(1-甲基-1H-吲哚-3-基)-1-丁醛
CAS Number
406920-65-8
MDL Number
MFCD05664280
PubChem SID
24881321
162233638
PubChem CID
16039121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
591343 external link Add to cart Please log in.
Data Source Data ID
PubChem 16039121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.450609  H Acceptors
H Donor LogD (pH = 5.5) 2.5064037 
LogD (pH = 7.4) 2.5064037  Log P 2.5064037 
Molar Refractivity 61.573 cm3 Polarizability 24.787523 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-60 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +5°, c = 1% in chloroform expand Show data source
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
97% expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H15NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 591343 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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