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342385-57-3 molecular structure
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[(1S)-1-aminohexyl]phosphonic acid

ChemBase ID: 138316
Molecular Formular: C6H16NO3P
Molecular Mass: 181.169901
Monoisotopic Mass: 181.08678001
SMILES and InChIs

SMILES:
CCCCC[C@@H](N)P(=O)(O)O
Canonical SMILES:
CCCCC[C@H](P(=O)(O)O)N
InChI:
InChI=1S/C6H16NO3P/c1-2-3-4-5-6(7)11(8,9)10/h6H,2-5,7H2,1H3,(H2,8,9,10)/t6-/m0/s1
InChIKey:
ODMTWOKJHVPSLP-LURJTMIESA-N

Cite this record

CBID:138316 http://www.chembase.cn/molecule-138316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S)-1-aminohexyl]phosphonic acid
IUPAC Traditional name
(1S)-1-aminohexylphosphonic acid
Synonyms
(1S)-(+)-(1-Aminohexyl)phosphonic acid
(1S)-(+)-(1-氨基己基)膦酸
CAS Number
342385-57-3
MDL Number
MFCD00799469
PubChem SID
162232572
PubChem CID
7021158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
471852 external link Add to cart Please log in.
Data Source Data ID
PubChem 7021158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.2423143  H Acceptors
H Donor LogD (pH = 5.5) -0.8863798 
LogD (pH = 7.4) -1.4573957  Log P -0.87110436 
Molar Refractivity 43.5162 cm3 Polarizability 17.555351 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
270-276 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +25°, c = 5 in 1 M NaOH 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
CH3(CH2)4CH(NH2)P(O)(OH)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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