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66-84-2 molecular structure
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(2S,3S,4S,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

ChemBase ID: 89689
Molecular Formular: C6H14ClNO5
Molecular Mass: 215.63206
Monoisotopic Mass: 215.05605023
SMILES and InChIs

SMILES:
Cl.O=C[C@H]([C@H](O)[C@@H]([C@@H](O)CO)O)N
Canonical SMILES:
OC[C@@H]([C@H]([C@H]([C@@H](C=O)N)O)O)O.Cl
InChI:
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H/t3-,4+,5+,6-;/m1./s1
InChIKey:
CBOJBBMQJBVCMW-OLALXQGDSA-N

Cite this record

CBID:89689 http://www.chembase.cn/molecule-89689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
IUPAC Traditional name
(2S,3S,4S,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal hydrochloride
Synonyms
Chitosamine hydrochloride
D-(+)-Glucosamine hydrochloride
(+)-2-Amino-2-deoxy-D-glucose hydrochloride 98+%
CAS Number
66-84-2
MDL Number
MFCD00067674
PubChem SID
162076552
PubChem CID
71299551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR5282 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.684953  H Acceptors
H Donor LogD (pH = 5.5) -5.0441923 
LogD (pH = 7.4) -3.7855585  Log P -3.6752424 
Molar Refractivity 39.0031 cm3 Polarizability 16.05734 Å3
Polar Surface Area 124.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
ca 192(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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