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39961-95-0 molecular structure
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bis(1R,2R)-1,2-diaminocyclohexyl 2,3-dihydroxybutanedioate

ChemBase ID: 797566
Molecular Formular: C16H30N4O6
Molecular Mass: 374.4326
Monoisotopic Mass: 374.2165347
SMILES and InChIs

SMILES:
O(C(=O)C(O)C(O)C(=O)O[C@]1([C@@H](CCCC1)N)N)[C@]1([C@@H](CCCC1)N)N
Canonical SMILES:
O=C(C(C(C(=O)O[C@]1(N)CCCC[C@H]1N)O)O)O[C@]1(N)CCCC[C@H]1N
InChI:
InChI=1S/C16H30N4O6/c17-9-5-1-3-7-15(9,19)25-13(23)11(21)12(22)14(24)26-16(20)8-4-2-6-10(16)18/h9-12,21-22H,1-8,17-20H2/t9-,10-,11?,12?,15-,16-/m1/s1
InChIKey:
MFVQDCVXBFOJRQ-KCKYHYDKSA-N

Cite this record

CBID:797566 http://www.chembase.cn/molecule-797566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(1R,2R)-1,2-diaminocyclohexyl 2,3-dihydroxybutanedioate
IUPAC Traditional name
bis(1R,2R)-1,2-diaminocyclohexyl 2,3-dihydroxybutanedioate
Synonyms
(1R,2R)-(+)-1,2-Diaminocyclohexane L-tartrate
CAS Number
39961-95-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O8228 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O8228 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.18167  H Acceptors
H Donor LogD (pH = 5.5) -7.0286565 
LogD (pH = 7.4) -4.1234756  Log P -1.3525761 
Molar Refractivity 90.2884 cm3 Polarizability 37.71879 Å3
Polar Surface Area 197.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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