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162254408 molecular structure
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4-amino-3-methylbutanoic acid; naphthalene-1,5-disulfonic acid

ChemBase ID: 160273
Molecular Formular: C15H19NO8S2
Molecular Mass: 405.44326
Monoisotopic Mass: 405.05520857
SMILES and InChIs

SMILES:
NCC(CC(=O)O)C.c1cc(c2c(c1)c(ccc2)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.NCC(CC(=O)O)C
InChI:
InChI=1S/C10H8O6S2.C5H11NO2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-4(3-6)2-5(7)8/h1-6H,(H,11,12,13)(H,14,15,16);4H,2-3,6H2,1H3,(H,7,8)
InChIKey:
LWTXUFTYPREJSN-UHFFFAOYSA-N

Cite this record

CBID:160273 http://www.chembase.cn/molecule-160273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3-methylbutanoic acid; naphthalene-1,5-disulfonic acid
IUPAC Traditional name
1,5-naphthalenedisulfonic acid; 4-amino-3-methylbutanoic acid
Synonyms
rac-2-[(1-Amino-3-methyl)butyl]aniline
1-Amino-2-[(1-Amino-3-methyl)butyl]benzene
2-Amino-α-(2-methylpropyl)benzenemethanamine
PubChem SID
162254408
PubChem CID
71313306

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A615290 external link Add to cart
PubChem 71313306 external link
Data Source Data ID Price
TRC
A615290 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.7168899  H Acceptors
H Donor LogD (pH = 5.5) -3.4282577 
LogD (pH = 7.4) -3.4282615  Log P 1.324536 
Molar Refractivity 63.7532 cm3 Polarizability 27.085737 Å3
Polar Surface Area 108.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light Brown Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A615290 external link
Intermediate in the preparation of Repaglinide derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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