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116747-79-6 molecular structure
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4-amino-4-(3-hydroxypropyl)heptane-1,7-diol

ChemBase ID: 150293
Molecular Formular: C10H23NO3
Molecular Mass: 205.29452
Monoisotopic Mass: 205.1677936
SMILES and InChIs

SMILES:
C(CC(CCCO)(CCCO)N)CO
Canonical SMILES:
OCCCC(CCCO)(CCCO)N
InChI:
InChI=1S/C10H23NO3/c11-10(4-1-7-12,5-2-8-13)6-3-9-14/h12-14H,1-9,11H2
InChIKey:
HACQKMWYOKGLET-UHFFFAOYSA-N

Cite this record

CBID:150293 http://www.chembase.cn/molecule-150293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-4-(3-hydroxypropyl)heptane-1,7-diol
IUPAC Traditional name
4-amino-4-(3-hydroxypropyl)heptane-1,7-diol
Synonyms
Bis-homotris
4-Amino-4-(3-hydroxypropyl)-1,7-heptanediol
4-氨基-4-(3-羟丙基)-1,7-庚二醇
CAS Number
116747-79-6
MDL Number
MFCD00083379
PubChem SID
162244454
24862234
PubChem CID
4090108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
361542 external link Add to cart Please log in.
Data Source Data ID
PubChem 4090108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.494438  H Acceptors
H Donor LogD (pH = 5.5) -3.9919548 
LogD (pH = 7.4) -3.3142288  Log P -0.98026186 
Molar Refractivity 56.8855 cm3 Polarizability 22.542822 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-110 °C(lit.) expand Show data source
Boiling Point
220-235 °C/0.5 mmHg(lit.) 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
97% expand Show data source
Linear Formula
H2NC(CH2CH2CH2OH)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 361542 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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