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40829-04-7 molecular structure
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4-[(2R)-2-amino-3-hydroxypropyl]phenol hydrochloride

ChemBase ID: 151414
Molecular Formular: C9H14ClNO2
Molecular Mass: 203.66596
Monoisotopic Mass: 203.07130637
SMILES and InChIs

SMILES:
c1cc(ccc1C[C@H](CO)N)O.Cl
Canonical SMILES:
OC[C@@H](Cc1ccc(cc1)O)N.Cl
InChI:
InChI=1S/C9H13NO2.ClH/c10-8(6-11)5-7-1-3-9(12)4-2-7;/h1-4,8,11-12H,5-6,10H2;1H/t8-;/m1./s1
InChIKey:
PNGCRFWYSRUQTB-DDWIOCJRSA-N

Cite this record

CBID:151414 http://www.chembase.cn/molecule-151414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2R)-2-amino-3-hydroxypropyl]phenol hydrochloride
IUPAC Traditional name
4-[(2R)-2-amino-3-hydroxypropyl]phenol hydrochloride
Synonyms
D-Tyrosinol hydrochloride
D-酪氨醇 盐酸盐
CAS Number
40829-04-7
MDL Number
MFCD01863503
PubChem SID
162245568
24870633
PubChem CID
16213128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
470058 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.32071  H Acceptors
H Donor LogD (pH = 5.5) -2.527102 
LogD (pH = 7.4) -1.5363466  Log P 0.14439733 
Molar Refractivity 47.2298 cm3 Polarizability 18.521631 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-165 °C(lit.) expand Show data source
Optical Rotation
[α]22/D +18°, c = 1 in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
4-(HO)C6H4CH2CH(NH2)CH2OH · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 470058 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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