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CAS 109276-34-8 N”-Biotinyl-6-aminohexanoylhydrazide molecular structure lightbox
CAS RN: 109276-34-8

N”-Biotinyl-6-aminohexanoylhydrazide

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  • Product code: ICTH1071
  • Purity/Analytical Methods: >97.0%(HPLC)
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109276-34-8 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-hydrazinyl-6-oxohexyl)pentanamide

Biotinamidocaproyl hydrazide | 6-Bach | Biotin-6-aminocaproyl hydrazide

Standard CAS: 109276-34-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109276-34-8
Multi CAS
Yes
Molecular Formula
C16H29N5O3S
Molecular Weight
371.500000
Exact Mass
371.199111
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NN)NC(=O)N2
InChI
InChI=1S/C16H29N5O3S/c17-21-14(23)8-2-1-5-9-18-13(22)7-4-3-6-12-15-11(10-25-12)19-16(24)20-15/h11-12,15H,1-10,17H2,(H,18,22)(H,21,23)(H2,19,20,24)/t11-,12-,15-/m0/s1
InChIKey
IJJWOSAXNHWBPR-HUBLWGQQSA-N
Synonyms
Biotinamidocaproyl hydrazide 6-Bach Biotin-6-aminocaproyl hydrazide RefChem:119881 Biotin-LC-Hydrazide

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.81
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
5
Molar refractivity
97.77
TPSA
125.35

LogP / Solubility

WLOGP
0.38
MLOGP
0.35
XLogP3
-0.3
Consensus LogP
0.14
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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