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21339-55-9 molecular structure
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(2S)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid

ChemBase ID: 150428
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
Cn1cc(c2c1cccc2)C[C@@H](C(=O)O)N
Canonical SMILES:
OC(=O)[C@H](Cc1cn(c2c1cccc2)C)N
InChI:
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey:
ZADWXFSZEAPBJS-JTQLQIEISA-N

Cite this record

CBID:150428 http://www.chembase.cn/molecule-150428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid
Synonyms
1-Methyl-L-tryptophan
1-甲基-L-色氨酸
CAS Number
21339-55-9
MDL Number
MFCD00467133
PubChem SID
162244589
24868339
PubChem CID
676159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
447439 external link Add to cart Please log in.
Data Source Data ID
PubChem 676159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5847883  H Acceptors
H Donor LogD (pH = 5.5) -0.8618704 
LogD (pH = 7.4) -0.8655367  Log P -0.8616844 
Molar Refractivity 61.0995 cm3 Polarizability 24.854212 Å3
Polar Surface Area 68.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
242-245 °C(lit.) expand Show data source
Optical Rotation
[α]24/D -8.0°, c = 2 in acetic acid expand Show data source
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
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C12H14N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 447439 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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