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115563-64-9 molecular structure
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(1R,2R)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride

ChemBase ID: 143024
Molecular Formular: C10H14ClNO
Molecular Mass: 199.67726
Monoisotopic Mass: 199.07639175
SMILES and InChIs

SMILES:
c1ccc2c(c1)CC[C@H]([C@@H]2O)N.Cl
Canonical SMILES:
N[C@@H]1CCc2c([C@H]1O)cccc2.Cl
InChI:
InChI=1S/C10H13NO.ClH/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;/h1-4,9-10,12H,5-6,11H2;1H/t9-,10-;/m1./s1
InChIKey:
OJKXKJBAGVKYBW-DHTOPLTISA-N

Cite this record

CBID:143024 http://www.chembase.cn/molecule-143024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride
IUPAC Traditional name
(1R,2R)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride
Synonyms
(1R,2R)-2-Amino-1-tetralol hydrochloride
(1R,2R)-trans-2-Amino-1,2,3,4-tetrahydro-1-naphthol hydrochloride
(1R,2R)-2-氨基-1-四氢萘酚 盐酸盐
(1R,2R)-反式-2-氨基-1,2,3,4-四氢-1-萘酚 盐酸盐
CAS Number
115563-64-9
MDL Number
MFCD16621423
Beilstein Number
6577187
PubChem SID
162237248
PubChem CID
13110163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
714038 external link Add to cart Please log in.
Data Source Data ID
PubChem 13110163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.888779  H Acceptors
H Donor LogD (pH = 5.5) -1.9670434 
LogD (pH = 7.4) -0.96913534  Log P 1.0129036 
Molar Refractivity 48.0747 cm3 Polarizability 19.035189 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% expand Show data source
≥96.0% (HPLC) expand Show data source
Optical Purity
enantiomeric excess: ≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C10H13NO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 714038 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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