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CAS 2216751-08-3 (S)-2-Amino-3-guanidinopropanoic acid dihydrochloride molecular structure lightbox
CAS RN: 2216751-08-3

(S)-2-Amino-3-guanidinopropanoic acid dihydrochloride

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250921 1g In stock Shanghai Inquiry
Batchno.20250307 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2216751-08-3
  • Purity/Analytical Methods: >99.0%
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2216751-08-3 / (2S)-2-amino-3-(diaminomethylideneamino)propanoic acid;dihydrochloride

Standard CAS: 2216751-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2216751-08-3
Multi CAS
No
Molecular Formula
C4H12Cl2N4O2
Molecular Weight
219.070000
Exact Mass
218.033731
SMILES
C([C@@H](C(=O)O)N)N=C(N)N.Cl.Cl
InChI
InChI=1S/C4H10N4O2.2ClH/c5-2(3(9)10)1-8-4(6)7;;/h2H,1,5H2,(H,9,10)(H4,6,7,8);2*1H/t2-;;/m0../s1
InChIKey
BGLRUXYCKZCLBT-JIZZDEOASA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
4
Molar refractivity
50.78
TPSA
127.72

LogP / Solubility

WLOGP
-1.48
MLOGP
-1.3
XLogP3
-1.48
Consensus LogP
-1.42
Log S (ESOL)
-0.06
Class (ESOL)
Very soluble
Log S (Ali)
-0.28
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.21
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)
-5.11

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

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