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108763-43-5 molecular structure
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2-amino-2-(1H-indol-5-yl)acetic acid

ChemBase ID: 292047
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
NC(C(=O)O)c1cc2c([nH]cc2)cc1
Canonical SMILES:
OC(=O)C(c1ccc2c(c1)cc[nH]2)N
InChI:
InChI=1S/C10H10N2O2/c11-9(10(13)14)7-1-2-8-6(5-7)3-4-12-8/h1-5,9,12H,11H2,(H,13,14)
InChIKey:
XJJJDZBNTOYJAE-UHFFFAOYSA-N

Cite this record

CBID:292047 http://www.chembase.cn/molecule-292047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(1H-indol-5-yl)acetic acid
IUPAC Traditional name
amino(1H-indol-5-yl)acetic acid
Synonyms
2-Amino-2-(1H-indol-5-yl)acetic acid
CAS Number
108763-43-5
MDL Number
MFCD06656882
PubChem SID
180677578
PubChem CID
54472597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239178 Please log in.
Data Source Data ID
PubChem 54472597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3390164  H Acceptors
H Donor LogD (pH = 5.5) -1.3724082 
LogD (pH = 7.4) -1.3894706  Log P -1.3727254 
Molar Refractivity 51.4478 cm3 Polarizability 21.243578 Å3
Polar Surface Area 79.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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