CAS RN: 1272755-18-6
(R)-Methyl 2,4-diaMino-4-oxobutanoate hydrochloride
- Product code: SSC-034758
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
1272755-18-6 / methyl (2R)-2,4-diamino-4-oxobutanoate;hydrochloride
Basic Information
CAS
1272755-18-6
Multi CAS
No
Molecular Formula
C5H11ClN2O3
Molecular Weight
182.600000
Exact Mass
182.045820
SMILES
COC(=O)[C@@H](CC(=O)N)N.Cl
InChI
InChI=1S/C5H10N2O3.ClH/c1-10-5(9)3(6)2-4(7)8;/h3H,2,6H2,1H3,(H2,7,8);1H/t3-;/m1./s1
InChIKey
QOMQXHIJXUDQSS-AENDTGMFSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.05
TPSA
95.41
LogP / Solubility
WLOGP
-1.22
MLOGP
-1.07
XLogP3
-1.22
Consensus LogP
-1.17
Log S (ESOL)
-0.01
Class (ESOL)
Very soluble
Log S (Ali)
-0.18
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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