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134855-88-2 molecular structure
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4-[(1R)-1-aminoethyl]phenol

ChemBase ID: 89324
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
N[C@@H](c1ccc(cc1)O)C
Canonical SMILES:
C[C@H](c1ccc(cc1)O)N
InChI:
InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/t6-/m1/s1
InChIKey:
CDQPLIAKRDYOCB-ZCFIWIBFSA-N

Cite this record

CBID:89324 http://www.chembase.cn/molecule-89324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1R)-1-aminoethyl]phenol
IUPAC Traditional name
4-[(1R)-1-aminoethyl]phenol
Synonyms
(1R)-1-(4-Hydroxyphenyl)ethylamine
(R)-4-Hydroxy-alpha-methylbenzylamine
4-[(1R)-1-Aminoethyl]phenol
CAS Number
134855-88-2
PubChem SID
162076204
PubChem CID
14696308

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR48265 external link Add to cart Please log in.
Data Source Data ID
PubChem 14696308 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.159995  H Acceptors
H Donor LogD (pH = 5.5) -1.7868938 
LogD (pH = 7.4) -0.9519688  Log P 0.45385507 
Molar Refractivity 40.9311 cm3 Polarizability 16.146418 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
121°C expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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