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: 25g, 100g
- Available purity: ≥97%
- 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.
70361-61-4 / methyl (2S)-2-amino-3-sulfanylpropanoate;hydrochloride
Basic Information
CAS
70361-61-4
Multi CAS
Yes
Molecular Formula
C4H10CLNO2S
Molecular Weight
171.650000
Exact Mass
171.012077
InChI
InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m1./s1
InChIKey
WHOHXJZQBJXAKL-AENDTGMFSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.09
TPSA
52.32
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.15
XLogP3
-0.16
Consensus LogP
-0.16
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
