CAS RN: 117048-49-4
FMOC-NH(CH2)4NH2 HCL
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251106 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS117048-49-4
- Purity/Analytical Methods: >99.0%
117048-49-4 / 9H-fluoren-9-ylmethyl N-(4-aminobutyl)carbamate
9H-fluoren-9-ylmethyl N-(4-aminobutyl)carbamate | N-Fmoc-1,4-butanediamine | Fmoc-NH(CH2)4NH2 HCl
Basic Information
CAS
117048-49-4
Multi CAS
Yes
Molecular Formula
C19H22N2O2
Molecular Weight
310.400000
Exact Mass
310.168128
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCCCN
InChI
InChI=1S/C19H22N2O2/c20-11-5-6-12-21-19(22)23-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18H,5-6,11-13,20H2,(H,21,22)
InChIKey
GUERCAXBAHLNFO-UHFFFAOYSA-N
Synonyms
9H-fluoren-9-ylmethyl N-(4-aminobutyl)carbamate
N-Fmoc-1,4-butanediamine
Fmoc-NH(CH2)4NH2 HCl
(9H-Fluoren-9-yl)methyl (4-aminobutyl)carbamate
N-1-Fmoc-1,4-diaminobutane HCl
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
91.36
TPSA
64.35
LogP / Solubility
WLOGP
3.26
MLOGP
2.89
XLogP3
2.8
Consensus LogP
2.98
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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