Plerixafor
Properties
- Molecular formula
- C28H54N8
- Molar mass
- 502.80 g/mol
- Exact mass
- 502.4471 Da
- Melting point
- 131.5 °C
- logP
- 0.42Crippen estimate
- Polar surface area
- 78.7 Ų
- H-bond donors / acceptors
- 6 / 8
- Rotatable bonds
- 4
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364
Identifiers
CAS number
110078-46-1SMILES
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1InChIKey
YIQPUIGJQJDJOS-UHFFFAOYSA-NInChI
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- 1,4,8,11-Tetraazacyclotetradecane, 1,1′-[1,4-phenylenebis(methylene)]bis-
- 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]
- Mozobil
- JKL 169
- 1,1′-Xylyl bis-1.4,8,11 tetraaza cyclotetradecane
- AMD 3100
- SDZ SID 791
- JM 3100
- 1-[[4-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Work with Plerixafor
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
1-Benzyl-1,4-diazepane4410-12-279 % similar
1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine76141-89-474 % similar
1-Benzylpiperazine2759-17-368 % similar
1-Benzylpiperazine2759-28-668 % similar
4-Benzylpiperazine hydrochloride110475-31-561 % similar
1-(4-Chlorobenzyl)piperazine23145-88-261 % similar
Benzylpiperazine dihydrochloride5321-63-161 % similar
1-(4-Fluorobenzyl)piperazine70931-28-161 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.