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CAS 119020-04-1 (2R)-PYRROLIDINEMETHANAMINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 119020-04-1

(2R)-PYRROLIDINEMETHANAMINE DIHYDROCHLORIDE

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  • Product code: starshine_CAS119020-04-1
  • Purity/Analytical Methods: >99.0%
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119020-04-1 / [(2R)-pyrrolidin-2-yl]methanamine;dihydrochloride

[(2R)-pyrrolidin-2-yl]methanamine dihydrochloride | ((2R)-pyrrolidin-2-yl)methanamine dihydrochloride | RefChem:389802

Standard CAS: 119020-04-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119020-04-1
Multi CAS
Yes
Molecular Formula
C5H14Cl2N2
Molecular Weight
173.080000
Exact Mass
172.053404
SMILES
C1C[C@@H](NC1)CN.Cl.Cl
InChI
InChI=1S/C5H12N2.2ClH/c6-4-5-2-1-3-7-5;;/h5,7H,1-4,6H2;2*1H/t5-;;/m1../s1
InChIKey
QZRLFKCODRAOAY-ZJIMSODOSA-N
Synonyms
[(2R)-pyrrolidin-2-yl]methanamine dihydrochloride ((2R)-pyrrolidin-2-yl)methanamine dihydrochloride RefChem:389802 694-748-0 (R)-Pyrrolidin-2-ylmethanamine dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.58
TPSA
38.05

LogP / Solubility

WLOGP
0.54
MLOGP
0.47
XLogP3
0.54
Consensus LogP
0.52
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
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)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (95%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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