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5001-18-3 molecular structure
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adamantane-1,3-diol

ChemBase ID: 58472
Molecular Formular: C10H16O2
Molecular Mass: 168.23284
Monoisotopic Mass: 168.11502975
SMILES and InChIs

SMILES:
C1C2CC3(CC1CC(C3)(C2)O)O
Canonical SMILES:
OC12CC3CC(C1)CC(C2)(C3)O
InChI:
InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
InChIKey:
MOLCWHCSXCKHAP-UHFFFAOYSA-N

Cite this record

CBID:58472 http://www.chembase.cn/molecule-58472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
adamantane-1,3-diol
IUPAC Traditional name
adamantane-1,3-diol
Synonyms
Adamantane-1,3-diol
1,3-Dihydroxyadamantane
Tricyclo[3.3.1.1~3,7~]decane-1,3-diol
1,3-Adamantanediol
(1s,3s,5s,7s)-adamantane-1,3-diol
CAS Number
5001-18-3
MDL Number
MFCD00154013
PubChem SID
162063235
PubChem CID
573829

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.3704405  H Acceptors
H Donor LogD (pH = 5.5) 0.18482812 
LogD (pH = 7.4) 0.18482807  Log P 0.18482812 
Molar Refractivity 45.5166 cm3 Polarizability 18.20762 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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