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CAS 113-00-8 Aminomethanamidine molecular structure lightbox
CAS RN: 113-00-8

Aminomethanamidine

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Batchno.20260406 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS113-00-8
  • Purity/Analytical Methods: >99.0%
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113-00-8 / guanidine

guanidine | Iminourea | Carbamidine

Standard CAS: 113-00-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
113-00-8
Multi CAS
No
Molecular Formula
CH5N3
Molecular Weight
59.070000
Exact Mass
59.048347
SMILES
C(=N)(N)N
InChI
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
InChIKey
ZRALSGWEFCBTJO-UHFFFAOYSA-N
Synonyms
guanidine Iminourea Carbamidine Aminomethanamidine Carbamamidine

Physical Properties

Melting Point
50 °C 182.3 °C
Physical Description
Deliquescent solid; Absorbs carbon dioxide from the air; [Merck Index] Solid
Appearance
Deliquescent crystalline mass
State
Solid
Storage Conditions
Store at 25 °C (77 °F); excursions permitted to 15-30 °C (59-86 °F). /Guanidine hydrochloride/

Computed Properties

Structural Parameters

Heavy atom count
4
H-bond acceptors
1
H-bond donors
3
Molar refractivity
16.1
TPSA
75.89

LogP / Solubility

WLOGP
-1.16
MLOGP
-1.04
XLogP3
-1.3
Consensus LogP
-1.17
Log S (ESOL)
0.53
Class (ESOL)
Highly soluble
Log S (Ali)
0.79
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.92
Class (SILICOS-IT)
Highly 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)
-3.9

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
1

Safety & Transport

Pictogram(s)
Flammable Corrosive Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H225 (40%): Highly Flammable liquid and vapor [Danger Flammable liquids] H301 (40%): Toxic if swallowed [Danger Acute toxicity, oral] H302+H332 (20%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation] H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (40%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501

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