1-Deoxy-1-(octylamino)-D-glucitol

HCID 90064

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Basic information

CAS: 23323-37-7
Standard SMILES: CCCCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: ZRRNJJURLBXWLL-REWJHTLYSA-N
Molecular formula: C14H31NO5
Average molar mass: 293.4 g/mol
Monoisotopic mass: 293.22022309

Names & identifiers

Preferred name: 1-Deoxy-1-(octylamino)-D-glucitol
IUPAC: (2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
English name: 1-Deoxy-1-(octylamino)-D-glucitol
Molecular formula: C14H31NO5
Molecular weight: 293.4

Names & synonyms

23323-37-71-Deoxy-1-(octylamino)-D-glucitolN-OctylglucamineEINECS 245-582-9DTXSID70177874RefChem:432061DTXCID30100365245-582-9N-Octyl-D-glucamineN-n-Octyl-D-glucamine(2R,3R,4R,5S)-6-(Octylamino)hexane-1,2,3,4,5-pentaolD-Glucitol, 1-deoxy-1-(octylamino)-

Show more names

NAPRO-005N-n-octylglucamineKetoprofen Impurity 31Crisaborole lmpurity 88Crisaborole Impurity 88N-n-Octyl-D-glucamine>

MFCD00134352N-Octyl-1-amino-1-deoxy-D-glucitol(2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentolAKOS015894276C14H31NO5SMR0047017841-Deoxy-1-(n-octylamino)-D-glucitol1-OCTYLAMINO-1-DEOXY-D-GLUCITOL

Database identifiers

CAS: 23323-37-7
PubChem CID: 90064
DTXSID: DTXSID70177874
UNII: MT97D8LRE6
EC Number: 245-582-9
Nikkaji: J228.928H

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 113 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 6
Rotatable bonds: 13
Heavy atoms: 20
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 121 · 121-124 °C(lit.)
Boiling point: 524.7 · 524.7±50.0 °C(Predicted)
alpha: -15 · -15 º (c=1, MeOH)
Density: 1.139 · 1.139±0.06 g/cm3(Predicted)
refractive index: -19 ° · -19 ° (C=0.5, MeOH)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO (Slightly), Methanol (Slightly, Heated), Water (Slightly)
form: Solid
pka: 13.47 · 13.47±0.20(Predicted)
color: White to Off-White
optical activity: 20 · [α]20/D 15°, c = 1 in methanol
InChI: InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKey: ZRRNJJURLBXWLL-REWJHTLYSA-N
SMILES: C(NCCCCCCCC)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
CAS DataBase Reference: 23323 · 23323-37-7(CAS DataBase Reference)
UNSPSC Code: 12352201 · 12352201
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-24/25
WGK Germany: 3 · 3
HS Code: 29221990 · 29221990
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active